(1R,2S)-2-amino-1-cyclohexyl-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanol;hydrochloride

C15H20ClF4NO — CID 171268935

IUPAC(1R,2S)-2-amino-1-cyclohexyl-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanol;hydrochloride
SMILESCl.N[C@@H](c1cc(F)cc(C(F)(F)F)c1)[C@H](O)C1CCCCC1
InChIInChI=1S/C15H19F4NO.ClH/c16-12-7-10(6-11(8-12)15(17,18)19)13(20)14(21)9-4-2-1-3-5-9;/h6-9,13-14,21H,1-5,20H2;1H/t13-,14+;/m0./s1
InChIKeyMRODHSJPLUFMAL-LMRHVHIWSA-N
MW341.78 g/mol
LogP4.21
Rot. Bonds3

About (1R,2S)-2-amino-1-cyclohexyl-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanol;hydrochloride

(1R,2S)-2-amino-1-cyclohexyl-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanol;hydrochloride (PubChem CID 171268935) has the molecular formula C15H20ClF4NO and a molecular weight of 341.78 g/mol. Its IUPAC name is (1R,2S)-2-amino-1-cyclohexyl-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-2-amino-1-cyclohexyl-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanol;hydrochloride
PubChem CID171268935
Molecular FormulaC15H20ClF4NO
Molecular Weight341.78 g/mol
Exact Mass341.12
IUPAC Name(1R,2S)-2-amino-1-cyclohexyl-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanol;hydrochloride
SMILESCl.N[C@@H](c1cc(F)cc(C(F)(F)F)c1)[C@H](O)C1CCCCC1
InChIInChI=1S/C15H19F4NO.ClH/c16-12-7-10(6-11(8-12)15(17,18)19)13(20)14(21)9-4-2-1-3-5-9;/h6-9,13-14,21H,1-5,20H2;1H/t13-,14+;/m0./s1
InChIKeyMRODHSJPLUFMAL-LMRHVHIWSA-N
XLogP4.21
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.78
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-2-amino-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyclobutylethanol;hydrochloride
CID 171161877
cyclopentyl-[3-fluoro-5-(trifluoromethyl)phenyl]methanol
CID 115351164
(1R,2S)-2-amino-2-(3-bromo-5-fluorophenyl)-1-cyclohexylethanol
CID 171267777
(1S,2R)-2-amino-1-cyclohexyl-2-[4-(trifluoromethyl)phenyl]ethanol
CID 171160385
(1R,2S)-2-amino-2-(3-bromo-5-fluorophenyl)-1-cyclopentylethanol
CID 171267775
cyclopropyl-[3-fluoro-5-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 138986249
2-cyclopentyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanol
CID 115351165
(S)-cyclopropyl-[3-fluoro-5-(trifluoromethyl)phenyl]methanamine
CID 131485190
(1R,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]propan-2-ol
CID 131320049
cyclopropyl-[3-fluoro-5-(trifluoromethyl)phenyl]methanol
CID 115351077
(1S,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171268937
(1R,2S)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171263263

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-amino-1-cyclohexyl-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanol;hydrochloride?
The IUPAC name of (1R,2S)-2-amino-1-cyclohexyl-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanol;hydrochloride (CID 171268935) is (1R,2S)-2-amino-1-cyclohexyl-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanol;hydrochloride.
What is the SMILES notation for (1R,2S)-2-amino-1-cyclohexyl-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanol;hydrochloride?
The canonical SMILES for (1R,2S)-2-amino-1-cyclohexyl-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanol;hydrochloride is Cl.N[C@@H](c1cc(F)cc(C(F)(F)F)c1)[C@H](O)C1CCCCC1.
What is the InChIKey of (1R,2S)-2-amino-1-cyclohexyl-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanol;hydrochloride?
The InChIKey is MRODHSJPLUFMAL-LMRHVHIWSA-N. The full InChI is InChI=1S/C15H19F4NO.ClH/c16-12-7-10(6-11(8-12)15(17,18)19)13(20)14(21)9-4-2-1-3-5-9;/h6-9,13-14,21H,1-5,20H2;1H/t13-,14+;/m0./s1.
What are the key properties of (1R,2S)-2-amino-1-cyclohexyl-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanol;hydrochloride?
(1R,2S)-2-amino-1-cyclohexyl-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanol;hydrochloride has a molecular weight of 341.78 g/mol, XLogP of 4.21, 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-[3-fluoro-5-(trifluoromethyl)phenyl]ethanol;hydrochloride is sourced from PubChem (CID 171268935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).