CAS 455-14-1|P-trifluoromethylaniline|4-Aminobenzotrifluoride|4-(trifluoromethyl)aniline|alpha,alpha,alpha-Trifluoro-p-toluidine|4-Aminobenzotrifluoride 97%|4-(Trifluoromethyl)aniline|p-AMINOBENZOTR...

General Information

Structure

Molecular Formula

C₇H₆F₃N

Molecular Mass

161.1244496

Exact Mass

161.04523386

Charge

InChI

InChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2

InChIKey

ODGIMMLDVSWADK-UHFFFAOYSA-N

Canonic Smiles

FC(c1ccc(cc1)N)(F)F

Isomeric Smiles

FC(F)(F)c1ccc(cc1)N

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.0168116

LogD (pH = 7.4)

2.0221004

Log P

2.0221684

Molar Refractivity

36.7321

Polarizability

12.660215

Polar Surface Area

26.02

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

4-(trifluoromethyl)aniline

IUPAC Traditional name

P-trifluoromethylaniline

Synonyms

4-Aminobenzotrifluoride4-(Trifluoromethyl)aniline4-Aminobenzotrifluoride 97%alpha,alpha,alpha-Trifluoro-p-toluidinep-AMINOBENZOTRIFLUORIDE4-(trifluoromethyl)aniline4-Amino-α,α,α-benzotrifluoridep-Amino-α,α,α-trifluorotolueneNSC 103374-(Trifluoromethyl)benzenaminep-Trifluoromethylphenylaminep-Aminobenzotrifluoridep-(Trifluoromethyl)aniline4-氨基三氟甲苯4-(Trifluoromethyl)anilineα,α,α-Trifluoro-p-toluidine4-Aminobenzotrifluorideα,α,α-三氟对甲苯胺4-(三氟甲基)苯胺4-三氟甲基苯胺

Names and Identifiers

Registration numbers

CAS Number

455-14-1

MDL Number

MFCD00064396

EC Number

207-236-5

PubChem SID

2484600416097212124853465

Beilstein Number

1564853

PubChem CID

9964

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Apollo Scientific

PC1040

Precursor to 2-(4-aminophenyl)-substituted tetrahydropyrimidines & imidazolines

MP Biomedicals

05213391

MP Biomedicals Rare Chemical collection

Sigma Aldrich

224936

Application
Synthetic building block.1,2
Packaging
1, 10, 25 g in glass bottle

07071

Caution
may become turbid on storage

TRC

T791050

4-Substituted aniline derivatives exert special hematotoxicity on the red blood cells and induce leukocytosis.

Molecule Details

References

PubChem Literature

From Data Sources

• Payton, M., et al.: Microbiology, 147, 1137 (1985)

• Hein, D., et al.: Carcinogenesis, 14, 1633 (1985)

• Weber, W., et al.: Pharmacol. Rev., 37, 25 (1985)

• Mushtaq, A., et al.: J. Biol. Chem., 277, 12175 (1985)

• Similarly, the CF₃ group is activated towards nucleophiles. For use in the synthesis of 2-(4-aminophenyl)-substituted imidazolines and tetrahydropyrimidines, see: J. Heterocycl. Chem., 27, 803 (1990).

• As with 2-(Trifluoromethyl)aniline, A15072, the CF₃ group promotes ionization of the amino group under basic conditions. Sodamide in liquid ammonia gives 4-aminobenzonitrile: Chem. Pharm. Bull., 23, 636 (1975).

References

Bioactivity

PubChem BioAssay

Bioactivity