(1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclopentylethanol;hydrochloride

C14H17Cl2F4NO — CID 171269599

IUPAC(1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclopentylethanol;hydrochloride
SMILESCl.N[C@@H](c1c(C(F)(F)F)ccc(Cl)c1F)[C@H](O)C1CCCC1
InChIInChI=1S/C14H16ClF4NO.ClH/c15-9-6-5-8(14(17,18)19)10(11(9)16)12(20)13(21)7-3-1-2-4-7;/h5-7,12-13,21H,1-4,20H2;1H/t12-,13+;/m0./s1
InChIKeyPSEJAUFSTUWQGI-JHEYCYPBSA-N
MW362.19 g/mol
LogP4.47
Rot. Bonds3

About (1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclopentylethanol;hydrochloride

(1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclopentylethanol;hydrochloride (PubChem CID 171269599) has the molecular formula C14H17Cl2F4NO and a molecular weight of 362.19 g/mol. Its IUPAC name is (1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclopentylethanol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclopentylethanol;hydrochloride
PubChem CID171269599
Molecular FormulaC14H17Cl2F4NO
Molecular Weight362.19 g/mol
Exact Mass361.06
IUPAC Name(1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclopentylethanol;hydrochloride
SMILESCl.N[C@@H](c1c(C(F)(F)F)ccc(Cl)c1F)[C@H](O)C1CCCC1
InChIInChI=1S/C14H16ClF4NO.ClH/c15-9-6-5-8(14(17,18)19)10(11(9)16)12(20)13(21)7-3-1-2-4-7;/h5-7,12-13,21H,1-4,20H2;1H/t12-,13+;/m0./s1
InChIKeyPSEJAUFSTUWQGI-JHEYCYPBSA-N
XLogP4.47
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.19
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclohexylethanol;hydrochloride
CID 171269601
(R)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclopentylmethanamine;hydrochloride
CID 171209273
(2S,3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 171269606
(1R,2S)-2-amino-1-cyclopentyl-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethanol
CID 171269045
(1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171263928
1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;hydrochloride
CID 171166160
(1S,2R)-2-amino-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclobutylethanol;hydrochloride
CID 171265706
1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;hydrochloride
CID 171180441
(1R,2S)-2-amino-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclobutylethanol
CID 171271379
(1R,2S)-2-amino-1-cyclohexyl-2-(2,3,6-trichlorophenyl)ethanol;hydrochloride
CID 171270446
(1S,2R)-2-amino-2-[2-chloro-3-(trifluoromethyl)phenyl]-1-cyclopentylethanol;hydrochloride
CID 171263981
(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171228872

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclopentylethanol;hydrochloride?
The IUPAC name of (1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclopentylethanol;hydrochloride (CID 171269599) is (1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclopentylethanol;hydrochloride.
What is the SMILES notation for (1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclopentylethanol;hydrochloride?
The canonical SMILES for (1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclopentylethanol;hydrochloride is Cl.N[C@@H](c1c(C(F)(F)F)ccc(Cl)c1F)[C@H](O)C1CCCC1.
What is the InChIKey of (1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclopentylethanol;hydrochloride?
The InChIKey is PSEJAUFSTUWQGI-JHEYCYPBSA-N. The full InChI is InChI=1S/C14H16ClF4NO.ClH/c15-9-6-5-8(14(17,18)19)10(11(9)16)12(20)13(21)7-3-1-2-4-7;/h5-7,12-13,21H,1-4,20H2;1H/t12-,13+;/m0./s1.
What are the key properties of (1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclopentylethanol;hydrochloride?
(1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclopentylethanol;hydrochloride has a molecular weight of 362.19 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclopentylethanol;hydrochloride is sourced from PubChem (CID 171269599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).