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

C12H16Cl2F3NO — CID 171269660

IUPAC(1S,2R)-1-amino-1-[2-chloro-3-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
SMILESCC(C)[C@@H](O)[C@@H](N)c1cccc(C(F)(F)F)c1Cl.Cl
InChIInChI=1S/C12H15ClF3NO.ClH/c1-6(2)11(18)10(17)7-4-3-5-8(9(7)13)12(14,15)16;/h3-6,10-11,18H,17H2,1-2H3;1H/t10-,11+;/m0./s1
InChIKeyOOKKKWYZPRFSMW-VZXYPILPSA-N
MW318.17 g/mol
LogP3.80
Rot. Bonds3

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

(1S,2R)-1-amino-1-[2-chloro-3-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride (PubChem CID 171269660) has the molecular formula C12H16Cl2F3NO and a molecular weight of 318.17 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-[2-chloro-3-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-[2-chloro-3-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
PubChem CID171269660
Molecular FormulaC12H16Cl2F3NO
Molecular Weight318.17 g/mol
Exact Mass317.06
IUPAC Name(1S,2R)-1-amino-1-[2-chloro-3-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
SMILESCC(C)[C@@H](O)[C@@H](N)c1cccc(C(F)(F)F)c1Cl.Cl
InChIInChI=1S/C12H15ClF3NO.ClH/c1-6(2)11(18)10(17)7-4-3-5-8(9(7)13)12(14,15)16;/h3-6,10-11,18H,17H2,1-2H3;1H/t10-,11+;/m0./s1
InChIKeyOOKKKWYZPRFSMW-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

(1R,2S)-1-amino-1-[2-chloro-3-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171263985
(2R,3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 171263988
(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171209424
1-[2-chloro-3-(trifluoromethyl)phenyl]ethanamine
CID 78001930
(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
CID 171242808
(1S,2R)-2-amino-2-[2-chloro-3-(trifluoromethyl)phenyl]-1-cyclopentylethanol;hydrochloride
CID 171263981
ethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoropropanoate
CID 171242809
(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171311801
(2S)-2-[2-chloro-3-(trifluoromethyl)phenyl]propanoic acid
CID 129389983
(1S,2S)-1-amino-1-[2-(trifluoromethyl)phenyl]propan-2-ol
CID 131376163
(1R,2S)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol
CID 131342420
2-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-6-chlorophenol
CID 131290563

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-[2-chloro-3-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-[2-chloro-3-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride (CID 171269660) is (1S,2R)-1-amino-1-[2-chloro-3-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-[2-chloro-3-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-[2-chloro-3-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride is CC(C)[C@@H](O)[C@@H](N)c1cccc(C(F)(F)F)c1Cl.Cl.
What is the InChIKey of (1S,2R)-1-amino-1-[2-chloro-3-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride?
The InChIKey is OOKKKWYZPRFSMW-VZXYPILPSA-N. The full InChI is InChI=1S/C12H15ClF3NO.ClH/c1-6(2)11(18)10(17)7-4-3-5-8(9(7)13)12(14,15)16;/h3-6,10-11,18H,17H2,1-2H3;1H/t10-,11+;/m0./s1.
What are the key properties of (1S,2R)-1-amino-1-[2-chloro-3-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-[2-chloro-3-(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-[2-chloro-3-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride is sourced from PubChem (CID 171269660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).