Molecule

ID:112238

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅ClF₃NO
Molecular Mass
281.7018096
Exact Mass
281.07942645
Charge
0
InChI
InChI=1S/C12H14F3NO.ClH/c1-16(2)11(12(13,14)15)8-10(17)9-6-4-3-5-7-9;/h3-7,11H,8H2,1-2H3;1H
InChIKey
YJIHSRUHGNQFJJ-UHFFFAOYSA-N
Canonic Smiles
CN(C(C(F)(F)F)CC(=O)c1ccccc1)C.Cl
Isomeric Smiles
Cl.CN(C)C(CC(=O)c1ccccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
9.28997
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.673972
LogD (pH = 7.4)
2.668709
Log P
2.6742678
Molar Refractivity
59.7095
Polarizability
22.197445
Polar Surface Area
20.31
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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