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

C15H19Cl2F4NO — CID 171269601

IUPAC(1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclohexylethanol;hydrochloride
SMILESCl.N[C@@H](c1c(C(F)(F)F)ccc(Cl)c1F)[C@H](O)C1CCCCC1
InChIInChI=1S/C15H18ClF4NO.ClH/c16-10-7-6-9(15(18,19)20)11(12(10)17)13(21)14(22)8-4-2-1-3-5-8;/h6-8,13-14,22H,1-5,21H2;1H/t13-,14+;/m0./s1
InChIKeyOYPAFDJQMFYLPT-LMRHVHIWSA-N
MW376.22 g/mol
LogP4.86
Rot. Bonds3

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

(1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclohexylethanol;hydrochloride (PubChem CID 171269601) has the molecular formula C15H19Cl2F4NO and a molecular weight of 376.22 g/mol. Its IUPAC name is (1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclohexylethanol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclohexylethanol;hydrochloride
PubChem CID171269601
Molecular FormulaC15H19Cl2F4NO
Molecular Weight376.22 g/mol
Exact Mass375.08
IUPAC Name(1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclohexylethanol;hydrochloride
SMILESCl.N[C@@H](c1c(C(F)(F)F)ccc(Cl)c1F)[C@H](O)C1CCCCC1
InChIInChI=1S/C15H18ClF4NO.ClH/c16-10-7-6-9(15(18,19)20)11(12(10)17)13(21)14(22)8-4-2-1-3-5-8;/h6-8,13-14,22H,1-5,21H2;1H/t13-,14+;/m0./s1
InChIKeyOYPAFDJQMFYLPT-LMRHVHIWSA-N
XLogP4.86
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.22
LogP ≤ 54.86
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-cyclopentylethanol;hydrochloride
CID 171269599
(R)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclopentylmethanamine;hydrochloride
CID 171209273
1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;hydrochloride
CID 171166160
(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
(1R,2S)-2-amino-1-cyclohexyl-2-(2,3,6-trichlorophenyl)ethanol;hydrochloride
CID 171270446
(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-2-[2-chloro-5-(trifluoromethyl)phenyl]-1-cyclohexylethanol;hydrochloride
CID 171161458
(1S,2R)-2-amino-2-(2-chloro-3,6-difluorophenyl)-1-cyclohexylethanol;hydrochloride
CID 171263957

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclohexylethanol;hydrochloride?
The IUPAC name of (1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclohexylethanol;hydrochloride (CID 171269601) is (1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclohexylethanol;hydrochloride.
What is the SMILES notation for (1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclohexylethanol;hydrochloride?
The canonical SMILES for (1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclohexylethanol;hydrochloride is Cl.N[C@@H](c1c(C(F)(F)F)ccc(Cl)c1F)[C@H](O)C1CCCCC1.
What is the InChIKey of (1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclohexylethanol;hydrochloride?
The InChIKey is OYPAFDJQMFYLPT-LMRHVHIWSA-N. The full InChI is InChI=1S/C15H18ClF4NO.ClH/c16-10-7-6-9(15(18,19)20)11(12(10)17)13(21)14(22)8-4-2-1-3-5-8;/h6-8,13-14,22H,1-5,21H2;1H/t13-,14+;/m0./s1.
What are the key properties of (1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclohexylethanol;hydrochloride?
(1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclohexylethanol;hydrochloride has a molecular weight of 376.22 g/mol, XLogP of 4.86, 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-cyclohexylethanol;hydrochloride is sourced from PubChem (CID 171269601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).