(1S,2R)-2-amino-1-cyclohexyl-2-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride

C16H23ClF3NO3 — CID 171266272

IUPAC(1S,2R)-2-amino-1-cyclohexyl-2-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride
SMILESCOc1cc(OC(F)(F)F)ccc1[C@@H](N)[C@@H](O)C1CCCCC1.Cl
InChIInChI=1S/C16H22F3NO3.ClH/c1-22-13-9-11(23-16(17,18)19)7-8-12(13)14(20)15(21)10-5-3-2-4-6-10;/h7-10,14-15,21H,2-6,20H2,1H3;1H/t14-,15+;/m1./s1
InChIKeyIDBKTAAGBXGKBP-LIOBNPLQSA-N
MW369.81 g/mol
LogP3.96
Rot. Bonds5

About (1S,2R)-2-amino-1-cyclohexyl-2-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride

(1S,2R)-2-amino-1-cyclohexyl-2-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride (PubChem CID 171266272) has the molecular formula C16H23ClF3NO3 and a molecular weight of 369.81 g/mol. Its IUPAC name is (1S,2R)-2-amino-1-cyclohexyl-2-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-2-amino-1-cyclohexyl-2-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride
PubChem CID171266272
Molecular FormulaC16H23ClF3NO3
Molecular Weight369.81 g/mol
Exact Mass369.13
IUPAC Name(1S,2R)-2-amino-1-cyclohexyl-2-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride
SMILESCOc1cc(OC(F)(F)F)ccc1[C@@H](N)[C@@H](O)C1CCCCC1.Cl
InChIInChI=1S/C16H22F3NO3.ClH/c1-22-13-9-11(23-16(17,18)19)7-8-12(13)14(20)15(21)10-5-3-2-4-6-10;/h7-10,14-15,21H,2-6,20H2,1H3;1H/t14-,15+;/m1./s1
InChIKeyIDBKTAAGBXGKBP-LIOBNPLQSA-N
XLogP3.96
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R)-2-amino-1-cyclohexyl-2-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanol
CID 171266271
(R)-cyclohexyl-[2-methoxy-4-(trifluoromethoxy)phenyl]methanamine
CID 171216586
(1S,2R)-2-amino-1-cyclobutyl-2-(2,4-dimethoxyphenyl)ethanol
CID 171161039
(1R,2S)-2-amino-1-cyclohexyl-2-[2-methoxy-4-(trifluoromethyl)phenyl]ethanol
CID 171271961
2-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171269839
(1R,2S)-2-amino-1-cyclopentyl-2-(4-fluoro-2-methoxyphenyl)ethanol
CID 171270206
(1S,2R)-1-amino-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol
CID 171271935
(1R,2S)-2-amino-1-cyclohexyl-2-(2,5-dimethoxyphenyl)ethanol;hydrochloride
CID 171162374
(1S,2R)-2-amino-1-cyclopentyl-2-[2-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 171160319
(1R)-2-cyclopropyl-1-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 171216573
(1S,2R)-2-amino-1-cyclohexyl-2-(2-fluoro-4-methoxyphenyl)ethanol;hydrochloride
CID 171159983
(1S,2R)-2-amino-1-cyclobutyl-2-(4-fluoro-2-methoxyphenyl)ethanol
CID 171264528

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-amino-1-cyclohexyl-2-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride?
The IUPAC name of (1S,2R)-2-amino-1-cyclohexyl-2-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride (CID 171266272) is (1S,2R)-2-amino-1-cyclohexyl-2-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride.
What is the SMILES notation for (1S,2R)-2-amino-1-cyclohexyl-2-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride?
The canonical SMILES for (1S,2R)-2-amino-1-cyclohexyl-2-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride is COc1cc(OC(F)(F)F)ccc1[C@@H](N)[C@@H](O)C1CCCCC1.Cl.
What is the InChIKey of (1S,2R)-2-amino-1-cyclohexyl-2-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride?
The InChIKey is IDBKTAAGBXGKBP-LIOBNPLQSA-N. The full InChI is InChI=1S/C16H22F3NO3.ClH/c1-22-13-9-11(23-16(17,18)19)7-8-12(13)14(20)15(21)10-5-3-2-4-6-10;/h7-10,14-15,21H,2-6,20H2,1H3;1H/t14-,15+;/m1./s1.
What are the key properties of (1S,2R)-2-amino-1-cyclohexyl-2-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride?
(1S,2R)-2-amino-1-cyclohexyl-2-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride has a molecular weight of 369.81 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-amino-1-cyclohexyl-2-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride is sourced from PubChem (CID 171266272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).