(3S)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride

C12H16Cl2F3NO — CID 171248946

IUPAC(3S)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
SMILESCC(C)(CO)[C@@H](N)c1ccc(Cl)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C12H15ClF3NO.ClH/c1-11(2,6-18)10(17)7-3-4-9(13)8(5-7)12(14,15)16;/h3-5,10,18H,6,17H2,1-2H3;1H/t10-;/m0./s1
InChIKeyFYHUDXNPNOLOEF-PPHPATTJSA-N
MW318.17 g/mol
LogP3.80
Rot. Bonds3

About (3S)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride

(3S)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride (PubChem CID 171248946) has the molecular formula C12H16Cl2F3NO and a molecular weight of 318.17 g/mol. Its IUPAC name is (3S)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
PubChem CID171248946
Molecular FormulaC12H16Cl2F3NO
Molecular Weight318.17 g/mol
Exact Mass317.06
IUPAC Name(3S)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
SMILESCC(C)(CO)[C@@H](N)c1ccc(Cl)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C12H15ClF3NO.ClH/c1-11(2,6-18)10(17)7-3-4-9(13)8(5-7)12(14,15)16;/h3-5,10,18H,6,17H2,1-2H3;1H/t10-;/m0./s1
InChIKeyFYHUDXNPNOLOEF-PPHPATTJSA-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

(3R)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol
CID 171242218
(3S)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
CID 171247249
(3R)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 171207674
(3S)-3-amino-3-(3-chloro-4-methylphenyl)-2,2-dimethylpropan-1-ol
CID 131397934
(1S,2R)-1-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-ol;hydrochloride
CID 171269007
4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-chlorophenol
CID 131387812
(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171207635
(1S,2R)-1-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171269027
(3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]-2,2-difluoropropan-1-ol
CID 171244725
(1R,2S)-1-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylpentan-2-ol
CID 171263350
(3R)-3-amino-3-(3,5-dichlorophenyl)-2,2-dimethylpropan-1-ol
CID 131396220
(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine
CID 171227223

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride (CID 171248946) is (3S)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride is CC(C)(CO)[C@@H](N)c1ccc(Cl)c(C(F)(F)F)c1.Cl.
What is the InChIKey of (3S)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride?
The InChIKey is FYHUDXNPNOLOEF-PPHPATTJSA-N. The full InChI is InChI=1S/C12H15ClF3NO.ClH/c1-11(2,6-18)10(17)7-3-4-9(13)8(5-7)12(14,15)16;/h3-5,10,18H,6,17H2,1-2H3;1H/t10-;/m0./s1.
What are the key properties of (3S)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride?
(3S)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-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 (3S)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171248946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).