(1R,2S)-2-amino-1-cyclobutyl-2-(2,4,5-trifluorophenyl)ethanol;hydrochloride

C12H15ClF3NO — CID 171161583

IUPAC(1R,2S)-2-amino-1-cyclobutyl-2-(2,4,5-trifluorophenyl)ethanol;hydrochloride
SMILESCl.N[C@@H](c1cc(F)c(F)cc1F)[C@H](O)C1CCC1
InChIInChI=1S/C12H14F3NO.ClH/c13-8-5-10(15)9(14)4-7(8)11(16)12(17)6-2-1-3-6;/h4-6,11-12,17H,1-3,16H2;1H/t11-,12+;/m0./s1
InChIKeyXYFUOZWOHMNNSG-ZVWHLABXSA-N
MW281.71 g/mol
LogP2.69
Rot. Bonds3

About (1R,2S)-2-amino-1-cyclobutyl-2-(2,4,5-trifluorophenyl)ethanol;hydrochloride

(1R,2S)-2-amino-1-cyclobutyl-2-(2,4,5-trifluorophenyl)ethanol;hydrochloride (PubChem CID 171161583) has the molecular formula C12H15ClF3NO and a molecular weight of 281.71 g/mol. Its IUPAC name is (1R,2S)-2-amino-1-cyclobutyl-2-(2,4,5-trifluorophenyl)ethanol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-2-amino-1-cyclobutyl-2-(2,4,5-trifluorophenyl)ethanol;hydrochloride
PubChem CID171161583
Molecular FormulaC12H15ClF3NO
Molecular Weight281.71 g/mol
Exact Mass281.08
IUPAC Name(1R,2S)-2-amino-1-cyclobutyl-2-(2,4,5-trifluorophenyl)ethanol;hydrochloride
SMILESCl.N[C@@H](c1cc(F)c(F)cc1F)[C@H](O)C1CCC1
InChIInChI=1S/C12H14F3NO.ClH/c13-8-5-10(15)9(14)4-7(8)11(16)12(17)6-2-1-3-6;/h4-6,11-12,17H,1-3,16H2;1H/t11-,12+;/m0./s1
InChIKeyXYFUOZWOHMNNSG-ZVWHLABXSA-N
XLogP2.69
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.71
LogP ≤ 52.69
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-fluoro-5-iodophenyl)ethanol;hydrochloride
CID 171266069
(1S,2R)-2-amino-2-(5-chloro-2-fluorophenyl)-1-cyclohexylethanol;hydrochloride
CID 171261670
(1S,2R)-2-amino-1-cyclopentyl-2-(2,3,5-trifluorophenyl)ethanol;hydrochloride
CID 171262501
(1R,2S)-2-amino-2-(4-chloro-2-fluorophenyl)-1-cyclopentylethanol
CID 171161275
(1S,2R)-2-amino-1-cyclohexyl-2-(2-fluoro-5-iodophenyl)ethanol;hydrochloride
CID 171266073
(1S,2R)-2-amino-1-cyclopentyl-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171160000
(1S,2R)-2-amino-1-cyclobutyl-2-(2-fluoro-4-methoxyphenyl)ethanol
CID 171159980
(1R,2S)-2-amino-1-cyclopentyl-2-(2-fluoro-5-methoxyphenyl)ethanol;hydrochloride
CID 171161475
(1S,2R)-2-amino-1-cyclopropyl-2-(2,4-difluorophenyl)ethanol
CID 171160265
(1S,2R)-2-amino-1-cyclohexyl-2-(2-fluoro-4-methoxyphenyl)ethanol;hydrochloride
CID 171159983
(1R,2S)-2-amino-1-cyclohexyl-2-(2-fluoro-5-methoxyphenyl)ethanol;hydrochloride
CID 171161479
(1S,2R)-2-amino-1-cyclohexyl-2-(2-fluoro-5-methoxyphenyl)ethanol;hydrochloride
CID 171160046

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-amino-1-cyclobutyl-2-(2,4,5-trifluorophenyl)ethanol;hydrochloride?
The IUPAC name of (1R,2S)-2-amino-1-cyclobutyl-2-(2,4,5-trifluorophenyl)ethanol;hydrochloride (CID 171161583) is (1R,2S)-2-amino-1-cyclobutyl-2-(2,4,5-trifluorophenyl)ethanol;hydrochloride.
What is the SMILES notation for (1R,2S)-2-amino-1-cyclobutyl-2-(2,4,5-trifluorophenyl)ethanol;hydrochloride?
The canonical SMILES for (1R,2S)-2-amino-1-cyclobutyl-2-(2,4,5-trifluorophenyl)ethanol;hydrochloride is Cl.N[C@@H](c1cc(F)c(F)cc1F)[C@H](O)C1CCC1.
What is the InChIKey of (1R,2S)-2-amino-1-cyclobutyl-2-(2,4,5-trifluorophenyl)ethanol;hydrochloride?
The InChIKey is XYFUOZWOHMNNSG-ZVWHLABXSA-N. The full InChI is InChI=1S/C12H14F3NO.ClH/c13-8-5-10(15)9(14)4-7(8)11(16)12(17)6-2-1-3-6;/h4-6,11-12,17H,1-3,16H2;1H/t11-,12+;/m0./s1.
What are the key properties of (1R,2S)-2-amino-1-cyclobutyl-2-(2,4,5-trifluorophenyl)ethanol;hydrochloride?
(1R,2S)-2-amino-1-cyclobutyl-2-(2,4,5-trifluorophenyl)ethanol;hydrochloride has a molecular weight of 281.71 g/mol, XLogP of 2.69, 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-cyclobutyl-2-(2,4,5-trifluorophenyl)ethanol;hydrochloride is sourced from PubChem (CID 171161583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).