(1R,2S)-2-amino-1-cyclohexyl-2-(2,3,6-trichlorophenyl)ethanol;hydrochloride

C14H19Cl4NO — CID 171270446

IUPAC(1R,2S)-2-amino-1-cyclohexyl-2-(2,3,6-trichlorophenyl)ethanol;hydrochloride
SMILESCl.N[C@@H](c1c(Cl)ccc(Cl)c1Cl)[C@H](O)C1CCCCC1
InChIInChI=1S/C14H18Cl3NO.ClH/c15-9-6-7-10(16)12(17)11(9)13(18)14(19)8-4-2-1-3-5-8;/h6-8,13-14,19H,1-5,18H2;1H/t13-,14+;/m0./s1
InChIKeyUTMRJEMQNXHDSV-LMRHVHIWSA-N
MW359.12 g/mol
LogP5.01
Rot. Bonds3

About (1R,2S)-2-amino-1-cyclohexyl-2-(2,3,6-trichlorophenyl)ethanol;hydrochloride

(1R,2S)-2-amino-1-cyclohexyl-2-(2,3,6-trichlorophenyl)ethanol;hydrochloride (PubChem CID 171270446) has the molecular formula C14H19Cl4NO and a molecular weight of 359.12 g/mol. Its IUPAC name is (1R,2S)-2-amino-1-cyclohexyl-2-(2,3,6-trichlorophenyl)ethanol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-2-amino-1-cyclohexyl-2-(2,3,6-trichlorophenyl)ethanol;hydrochloride
PubChem CID171270446
Molecular FormulaC14H19Cl4NO
Molecular Weight359.12 g/mol
Exact Mass357.02
IUPAC Name(1R,2S)-2-amino-1-cyclohexyl-2-(2,3,6-trichlorophenyl)ethanol;hydrochloride
SMILESCl.N[C@@H](c1c(Cl)ccc(Cl)c1Cl)[C@H](O)C1CCCCC1
InChIInChI=1S/C14H18Cl3NO.ClH/c15-9-6-7-10(16)12(17)11(9)13(18)14(19)8-4-2-1-3-5-8;/h6-8,13-14,19H,1-5,18H2;1H/t13-,14+;/m0./s1
InChIKeyUTMRJEMQNXHDSV-LMRHVHIWSA-N
XLogP5.01
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.12
LogP ≤ 55.01
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-1-cyclobutyl-2-(2,3-dichloro-6-fluorophenyl)ethanol
CID 171265841
(1S,2R)-2-amino-2-(2-chloro-3,6-difluorophenyl)-1-cyclohexylethanol;hydrochloride
CID 171263957
(1R,2S)-2-amino-1-cyclobutyl-2-(2,6-dichlorophenyl)ethanol
CID 171162059
(S)-cyclobutyl-(2,3,6-trichlorophenyl)methanamine;hydrochloride
CID 171232393
(1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclohexylethanol;hydrochloride
CID 171269601
(1R,2S)-2-amino-1-cyclopentyl-2-(3,4-dichlorophenyl)ethanol;hydrochloride
CID 171162489
2-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-6-chlorophenol;hydrochloride
CID 171268087
(1S,2R)-2-amino-1-cyclohexyl-2-(3,5-dichlorophenyl)ethanol;hydrochloride
CID 171160226
(1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclopentylethanol;hydrochloride
CID 171269599
(1R,2S)-2-amino-1-cyclohexyl-2-(2,6-dimethylphenyl)ethanol;hydrochloride
CID 171267921
(1S,2R)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)-1-cyclopentylethanol;hydrochloride
CID 171264050
(1S,2R)-2-amino-1-cyclohexyl-2-(3,5-dichlorophenyl)ethanol
CID 171160225

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-amino-1-cyclohexyl-2-(2,3,6-trichlorophenyl)ethanol;hydrochloride?
The IUPAC name of (1R,2S)-2-amino-1-cyclohexyl-2-(2,3,6-trichlorophenyl)ethanol;hydrochloride (CID 171270446) is (1R,2S)-2-amino-1-cyclohexyl-2-(2,3,6-trichlorophenyl)ethanol;hydrochloride.
What is the SMILES notation for (1R,2S)-2-amino-1-cyclohexyl-2-(2,3,6-trichlorophenyl)ethanol;hydrochloride?
The canonical SMILES for (1R,2S)-2-amino-1-cyclohexyl-2-(2,3,6-trichlorophenyl)ethanol;hydrochloride is Cl.N[C@@H](c1c(Cl)ccc(Cl)c1Cl)[C@H](O)C1CCCCC1.
What is the InChIKey of (1R,2S)-2-amino-1-cyclohexyl-2-(2,3,6-trichlorophenyl)ethanol;hydrochloride?
The InChIKey is UTMRJEMQNXHDSV-LMRHVHIWSA-N. The full InChI is InChI=1S/C14H18Cl3NO.ClH/c15-9-6-7-10(16)12(17)11(9)13(18)14(19)8-4-2-1-3-5-8;/h6-8,13-14,19H,1-5,18H2;1H/t13-,14+;/m0./s1.
What are the key properties of (1R,2S)-2-amino-1-cyclohexyl-2-(2,3,6-trichlorophenyl)ethanol;hydrochloride?
(1R,2S)-2-amino-1-cyclohexyl-2-(2,3,6-trichlorophenyl)ethanol;hydrochloride has a molecular weight of 359.12 g/mol, XLogP of 5.01, 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-1-cyclohexyl-2-(2,3,6-trichlorophenyl)ethanol;hydrochloride is sourced from PubChem (CID 171270446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).