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

C12H16Cl2F3NO — CID 171271413

IUPAC(1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
SMILESCC(C)[C@@H](O)[C@@H](N)c1cc(Cl)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C12H15ClF3NO.ClH/c1-6(2)11(18)10(17)7-3-8(12(14,15)16)5-9(13)4-7;/h3-6,10-11,18H,17H2,1-2H3;1H/t10-,11+;/m0./s1
InChIKeyLJRKDYMWZVETIK-VZXYPILPSA-N
MW318.17 g/mol
LogP3.80
Rot. Bonds3

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

(1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride (PubChem CID 171271413) has the molecular formula C12H16Cl2F3NO and a molecular weight of 318.17 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
PubChem CID171271413
Molecular FormulaC12H16Cl2F3NO
Molecular Weight318.17 g/mol
Exact Mass317.06
IUPAC Name(1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
SMILESCC(C)[C@@H](O)[C@@H](N)c1cc(Cl)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C12H15ClF3NO.ClH/c1-6(2)11(18)10(17)7-3-8(12(14,15)16)5-9(13)4-7;/h3-6,10-11,18H,17H2,1-2H3;1H/t10-,11+;/m0./s1
InChIKeyLJRKDYMWZVETIK-VZXYPILPSA-N
XLogP3.80
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]propan-2-ol;hydrochloride
CID 171271401
(1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride
CID 171271415
(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
(1S,2R)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol
CID 171268800
(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2-difluoroethanamine
CID 131306985
(2R)-2-amino-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171234964
(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine;hydrochloride
CID 171244734
1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-ol
CID 138108892
(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
CID 171234961
(2S)-2-amino-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanol
CID 66514953
(2R)-2-amino-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanol
CID 66514954

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride (CID 171271413) is (1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride is CC(C)[C@@H](O)[C@@H](N)c1cc(Cl)cc(C(F)(F)F)c1.Cl.
What is the InChIKey of (1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride?
The InChIKey is LJRKDYMWZVETIK-VZXYPILPSA-N. The full InChI is InChI=1S/C12H15ClF3NO.ClH/c1-6(2)11(18)10(17)7-3-8(12(14,15)16)5-9(13)4-7;/h3-6,10-11,18H,17H2,1-2H3;1H/t10-,11+;/m0./s1.
What are the key properties of (1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride has a molecular weight of 318.17 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride is sourced from PubChem (CID 171271413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).