(1S,2R)-2-amino-2-(2-chloro-3,6-difluorophenyl)-1-cyclohexylethanol;hydrochloride

C14H19Cl2F2NO — CID 171263957

IUPAC(1S,2R)-2-amino-2-(2-chloro-3,6-difluorophenyl)-1-cyclohexylethanol;hydrochloride
SMILESCl.N[C@H](c1c(F)ccc(F)c1Cl)[C@@H](O)C1CCCCC1
InChIInChI=1S/C14H18ClF2NO.ClH/c15-12-10(17)7-6-9(16)11(12)13(18)14(19)8-4-2-1-3-5-8;/h6-8,13-14,19H,1-5,18H2;1H/t13-,14+;/m1./s1
InChIKeyHWLWXCPPCMVAOW-DFQHDRSWSA-N
MW326.21 g/mol
LogP3.98
Rot. Bonds3

About (1S,2R)-2-amino-2-(2-chloro-3,6-difluorophenyl)-1-cyclohexylethanol;hydrochloride

(1S,2R)-2-amino-2-(2-chloro-3,6-difluorophenyl)-1-cyclohexylethanol;hydrochloride (PubChem CID 171263957) has the molecular formula C14H19Cl2F2NO and a molecular weight of 326.21 g/mol. Its IUPAC name is (1S,2R)-2-amino-2-(2-chloro-3,6-difluorophenyl)-1-cyclohexylethanol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-2-amino-2-(2-chloro-3,6-difluorophenyl)-1-cyclohexylethanol;hydrochloride
PubChem CID171263957
Molecular FormulaC14H19Cl2F2NO
Molecular Weight326.21 g/mol
Exact Mass325.08
IUPAC Name(1S,2R)-2-amino-2-(2-chloro-3,6-difluorophenyl)-1-cyclohexylethanol;hydrochloride
SMILESCl.N[C@H](c1c(F)ccc(F)c1Cl)[C@@H](O)C1CCCCC1
InChIInChI=1S/C14H18ClF2NO.ClH/c15-12-10(17)7-6-9(16)11(12)13(18)14(19)8-4-2-1-3-5-8;/h6-8,13-14,19H,1-5,18H2;1H/t13-,14+;/m1./s1
InChIKeyHWLWXCPPCMVAOW-DFQHDRSWSA-N
XLogP3.98
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(1S,2R)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)-1-cyclopentylethanol;hydrochloride
CID 171264050
(1S,2R)-2-amino-1-cyclobutyl-2-(2,3-dichloro-6-fluorophenyl)ethanol
CID 171265841
(1R,2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)-1-cyclobutylethanol;hydrochloride
CID 171269724
(1S,2R)-2-amino-2-(4-chloro-2,6-difluorophenyl)-1-cyclopentylethanol;hydrochloride
CID 171264372
(1R,2S)-2-amino-1-cyclohexyl-2-(2,6-difluoro-3-methylphenyl)ethanol;hydrochloride
CID 171269778
(1S,2R)-2-amino-2-(5-chloro-2-fluorophenyl)-1-cyclohexylethanol;hydrochloride
CID 171261670
(1S,2R)-2-amino-1-cyclopentyl-2-(2,6-difluoro-3-methylphenyl)ethanol;hydrochloride
CID 171264100
(1R,2S)-2-amino-1-cyclohexyl-2-(2,3,6-trichlorophenyl)ethanol;hydrochloride
CID 171270446
(1S,2R)-2-amino-2-(4-chlorophenyl)-1-cyclopentylethanol;hydrochloride
CID 171161173
(1S,2R)-2-amino-1-cyclohexyl-2-(3,5-dichlorophenyl)ethanol;hydrochloride
CID 171160226
(1R,2S)-2-amino-2-(4-chloro-2-fluorophenyl)-1-cyclopentylethanol
CID 171161275
(1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclohexylethanol;hydrochloride
CID 171269601

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-amino-2-(2-chloro-3,6-difluorophenyl)-1-cyclohexylethanol;hydrochloride?
The IUPAC name of (1S,2R)-2-amino-2-(2-chloro-3,6-difluorophenyl)-1-cyclohexylethanol;hydrochloride (CID 171263957) is (1S,2R)-2-amino-2-(2-chloro-3,6-difluorophenyl)-1-cyclohexylethanol;hydrochloride.
What is the SMILES notation for (1S,2R)-2-amino-2-(2-chloro-3,6-difluorophenyl)-1-cyclohexylethanol;hydrochloride?
The canonical SMILES for (1S,2R)-2-amino-2-(2-chloro-3,6-difluorophenyl)-1-cyclohexylethanol;hydrochloride is Cl.N[C@H](c1c(F)ccc(F)c1Cl)[C@@H](O)C1CCCCC1.
What is the InChIKey of (1S,2R)-2-amino-2-(2-chloro-3,6-difluorophenyl)-1-cyclohexylethanol;hydrochloride?
The InChIKey is HWLWXCPPCMVAOW-DFQHDRSWSA-N. The full InChI is InChI=1S/C14H18ClF2NO.ClH/c15-12-10(17)7-6-9(16)11(12)13(18)14(19)8-4-2-1-3-5-8;/h6-8,13-14,19H,1-5,18H2;1H/t13-,14+;/m1./s1.
What are the key properties of (1S,2R)-2-amino-2-(2-chloro-3,6-difluorophenyl)-1-cyclohexylethanol;hydrochloride?
(1S,2R)-2-amino-2-(2-chloro-3,6-difluorophenyl)-1-cyclohexylethanol;hydrochloride has a molecular weight of 326.21 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-amino-2-(2-chloro-3,6-difluorophenyl)-1-cyclohexylethanol;hydrochloride is sourced from PubChem (CID 171263957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).