(1R,2S)-2-amino-2-[4-chloro-2-(trifluoromethyl)phenyl]-1-cyclobutylethanol

C13H15ClF3NO — CID 171268985

IUPAC(1R,2S)-2-amino-2-[4-chloro-2-(trifluoromethyl)phenyl]-1-cyclobutylethanol
SMILESN[C@@H](c1ccc(Cl)cc1C(F)(F)F)[C@H](O)C1CCC1
InChIInChI=1S/C13H15ClF3NO/c14-8-4-5-9(10(6-8)13(15,16)17)11(18)12(19)7-2-1-3-7/h4-7,11-12,19H,1-3,18H2/t11-,12+/m0/s1
InChIKeyYJNUBFCTTRNJAH-NWDGAFQWSA-N
MW293.72 g/mol
LogP3.52
Rot. Bonds3

About (1R,2S)-2-amino-2-[4-chloro-2-(trifluoromethyl)phenyl]-1-cyclobutylethanol

(1R,2S)-2-amino-2-[4-chloro-2-(trifluoromethyl)phenyl]-1-cyclobutylethanol (PubChem CID 171268985) has the molecular formula C13H15ClF3NO and a molecular weight of 293.72 g/mol. Its IUPAC name is (1R,2S)-2-amino-2-[4-chloro-2-(trifluoromethyl)phenyl]-1-cyclobutylethanol.

Molecular Properties

Compound Name(1R,2S)-2-amino-2-[4-chloro-2-(trifluoromethyl)phenyl]-1-cyclobutylethanol
PubChem CID171268985
Molecular FormulaC13H15ClF3NO
Molecular Weight293.72 g/mol
Exact Mass293.08
IUPAC Name(1R,2S)-2-amino-2-[4-chloro-2-(trifluoromethyl)phenyl]-1-cyclobutylethanol
SMILESN[C@@H](c1ccc(Cl)cc1C(F)(F)F)[C@H](O)C1CCC1
InChIInChI=1S/C13H15ClF3NO/c14-8-4-5-9(10(6-8)13(15,16)17)11(18)12(19)7-2-1-3-7/h4-7,11-12,19H,1-3,18H2/t11-,12+/m0/s1
InChIKeyYJNUBFCTTRNJAH-NWDGAFQWSA-N
XLogP3.52
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.72
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(S)-[4-chloro-2-(trifluoromethyl)phenyl]-cyclopentylmethanamine
CID 171227119
(1R,2S)-2-amino-2-(4-chloro-2-fluorophenyl)-1-cyclopentylethanol
CID 171161275
(1R,2S)-2-amino-2-(4-chloro-2-methylphenyl)-1-cyclobutylethanol;hydrochloride
CID 171270243
(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2,2-difluoroethanamine
CID 131543112
(1R,2S)-2-amino-1-cyclopentyl-2-(2,4-dichlorophenyl)ethanol;hydrochloride
CID 171162618
(1R,2S)-2-amino-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclobutylethanol
CID 171271379
(1S,2R)-2-amino-2-(5-chloro-2-fluorophenyl)-1-cyclohexylethanol;hydrochloride
CID 171261670
(1S,2R)-2-amino-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclobutylethanol;hydrochloride
CID 171265706
(1S,2R)-2-amino-2-(4-chloro-2-methylphenyl)-1-cyclopentylethanol;hydrochloride
CID 171264569
(1R,2S)-2-amino-2-(4-chloro-2-methylphenyl)-1-cyclopentylethanol;hydrochloride
CID 171270245
(1S,2R)-2-amino-2-[2-chloro-3-(trifluoromethyl)phenyl]-1-cyclopentylethanol;hydrochloride
CID 171263981
(1R,2S)-2-amino-2-(2-amino-5-chlorophenyl)-1-cyclopentylethanol;hydrochloride
CID 171270956

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-amino-2-[4-chloro-2-(trifluoromethyl)phenyl]-1-cyclobutylethanol?
The IUPAC name of (1R,2S)-2-amino-2-[4-chloro-2-(trifluoromethyl)phenyl]-1-cyclobutylethanol (CID 171268985) is (1R,2S)-2-amino-2-[4-chloro-2-(trifluoromethyl)phenyl]-1-cyclobutylethanol.
What is the SMILES notation for (1R,2S)-2-amino-2-[4-chloro-2-(trifluoromethyl)phenyl]-1-cyclobutylethanol?
The canonical SMILES for (1R,2S)-2-amino-2-[4-chloro-2-(trifluoromethyl)phenyl]-1-cyclobutylethanol is N[C@@H](c1ccc(Cl)cc1C(F)(F)F)[C@H](O)C1CCC1.
What is the InChIKey of (1R,2S)-2-amino-2-[4-chloro-2-(trifluoromethyl)phenyl]-1-cyclobutylethanol?
The InChIKey is YJNUBFCTTRNJAH-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H15ClF3NO/c14-8-4-5-9(10(6-8)13(15,16)17)11(18)12(19)7-2-1-3-7/h4-7,11-12,19H,1-3,18H2/t11-,12+/m0/s1.
What are the key properties of (1R,2S)-2-amino-2-[4-chloro-2-(trifluoromethyl)phenyl]-1-cyclobutylethanol?
(1R,2S)-2-amino-2-[4-chloro-2-(trifluoromethyl)phenyl]-1-cyclobutylethanol has a molecular weight of 293.72 g/mol, XLogP of 3.52, 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-2-[4-chloro-2-(trifluoromethyl)phenyl]-1-cyclobutylethanol is sourced from PubChem (CID 171268985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).