1,1,1-trifluoro-3-({[3-(trifluoromethyl)phenyl]methyl}amino)propan-2-ol|1,1,1-Trifluoro-3-{[3-(trifluoromethyl)benzyl]-amino}-2-propanol|1,1,1-trifluoro-3-({[3-(trifluoromethyl)phenyl]methyl}amino)p...

General Information

Structure

Molecular Formula

C₁₁H₁₁F₆NO

Molecular Mass

287.2015592

Exact Mass

287.0744833

Charge

InChI

InChI=1S/C11H11F6NO/c12-10(13,14)8-3-1-2-7(4-8)5-18-6-9(19)11(15,16)17/h1-4,9,18-19H,5-6H2

InChIKey

QPKSEDWUCQTKGZ-UHFFFAOYSA-N

Canonic Smiles

OC(C(F)(F)F)CNCc1cccc(c1)C(F)(F)F

Isomeric Smiles

c1(cccc(c1)CNCC(O)C(F)(F)F)C(F)(F)F

Calculated Properties

JChem

Acid pKa

11.072891

H Acceptors

H Donor

LogD (pH = 5.5)

0.20486732

LogD (pH = 7.4)

1.9365755

Log P

2.7342045

Molar Refractivity

56.6923

Polarizability

20.67025

Polar Surface Area

32.26

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

1,1,1-trifluoro-3-({[3-(trifluoromethyl)phenyl]methyl}amino)propan-2-ol

Synonyms

1,1,1-Trifluoro-3-{[3-(trifluoromethyl)benzyl]-amino}-2-propanol1,1,1-trifluoro-3-{[3-(trifluoromethyl)benzyl]amino}-2-propanolN-(2-Hydroxy-3,3,3-trifluoropropyl)-3-(trifluoromethyl)benzylamine1,1,1-trifluoro-3-{[3-(trifluoromethyl)benzyl]amino}-2-propanol

IUPAC name

1,1,1-trifluoro-3-({[3-(trifluoromethyl)phenyl]methyl}amino)propan-2-ol

Names and Identifiers

Registration numbers

MDL Number

MFCD01871640

PubChem CID

3705529

PubChem SID

162046896

Registration numbers

Properties