(1R,2S)-1-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol

C12H15ClF3NO — CID 171160035

IUPAC(1R,2S)-1-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol
SMILESCC(C)[C@H](O)[C@H](N)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H15ClF3NO/c1-6(2)11(18)10(17)8-5-7(12(14,15)16)3-4-9(8)13/h3-6,10-11,18H,17H2,1-2H3/t10-,11+/m1/s1
InChIKeyIXHOFKOGXXOYAY-MNOVXSKESA-N
MW281.71 g/mol
LogP3.38
Rot. Bonds3

About (1R,2S)-1-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol

(1R,2S)-1-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol (PubChem CID 171160035) has the molecular formula C12H15ClF3NO and a molecular weight of 281.71 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol
PubChem CID171160035
Molecular FormulaC12H15ClF3NO
Molecular Weight281.71 g/mol
Exact Mass281.08
IUPAC Name(1R,2S)-1-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol
SMILESCC(C)[C@H](O)[C@H](N)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H15ClF3NO/c1-6(2)11(18)10(17)8-5-7(12(14,15)16)3-4-9(8)13/h3-6,10-11,18H,17H2,1-2H3/t10-,11+/m1/s1
InChIKeyIXHOFKOGXXOYAY-MNOVXSKESA-N
XLogP3.38
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 ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2S)-1-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]propan-2-ol
CID 131404288
(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]ethanamine
CID 71074670
(1R,2S)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutan-2-ol
CID 171264197
(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171263236
(1R,3R)-3-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-ol
CID 171237640
(1R,2S)-1-amino-1-(5-bromo-2-chlorophenyl)-3-methylbutan-2-ol;hydrochloride
CID 171262154
(1S,2R)-2-amino-2-[2-chloro-5-(trifluoromethyl)phenyl]-1-cyclohexylethanol
CID 171160024
(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-amine
CID 131398448
(1R,2S)-2-amino-2-[2-chloro-5-(trifluoromethyl)phenyl]-1-cyclohexylethanol;hydrochloride
CID 171161458
2-[2-chloro-5-(trifluoromethyl)phenyl]propan-1-ol
CID 117349702
(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine
CID 171313176
methyl 2-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117424988

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol (CID 171160035) is (1R,2S)-1-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol is CC(C)[C@H](O)[C@H](N)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of (1R,2S)-1-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol?
The InChIKey is IXHOFKOGXXOYAY-MNOVXSKESA-N. The full InChI is InChI=1S/C12H15ClF3NO/c1-6(2)11(18)10(17)8-5-7(12(14,15)16)3-4-9(8)13/h3-6,10-11,18H,17H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of (1R,2S)-1-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol?
(1R,2S)-1-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol has a molecular weight of 281.71 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol is sourced from PubChem (CID 171160035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).