CAS 225920-05-8|(1S)-(-)-1-[3,5-Bis(trifluoromethyl)phenyl]ethan-1-ol|(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-ol|(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethanol|(1S)-1-[3,5-Bis(trifluoromethyl...

General Information

Structure

Molecular Formula

C₁₀H₈F₆O

Molecular Mass

258.1603392

Exact Mass

258.0479342

Charge

InChI

InChI=1S/C10H8F6O/c1-5(17)6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-5,17H,1H3/t5-/m0/s1

InChIKey

MMSCIQKQJVBPIR-YFKPBYRVSA-N

Canonic Smiles

C[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O

Isomeric Smiles

FC(c1cc(cc(c1)[C@H](C)O)C(F)(F)F)(F)F

Calculated Properties

JChem

Acid pKa

14.624308

H Acceptors

H Donor

LogD (pH = 5.5)

3.378168

LogD (pH = 7.4)

3.378168

Log P

3.378168

Molar Refractivity

49.2401

Polarizability

17.407524

Polar Surface Area

20.23

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethanol

IUPAC name

(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-ol

Synonyms

(1S)-(-)-1-[3,5-Bis(trifluoromethyl)phenyl]ethan-1-ol(S)-1-(3,5-Bis(trifluoromethyl)phenyl)ethanol(1S)-1-[3,5-Bis(trifluoromethyl)phenyl]ethanol(αS)-α-Methyl-3,5-bis(trifluoromethyl)benzenemethanol(S)-3,5-Bis(trifluoromethyl) Phenethyl Alcohol(S)-3',5'-Bis(trifluoromethyl)-1-phenethanol

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID

Registration numbers

Properties