(1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride

C12H15Cl2F4NO — CID 171263928

IUPAC(1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
SMILESCC(C)[C@H](O)[C@H](N)c1c(C(F)(F)F)ccc(Cl)c1F.Cl
InChIInChI=1S/C12H14ClF4NO.ClH/c1-5(2)11(19)10(18)8-6(12(15,16)17)3-4-7(13)9(8)14;/h3-5,10-11,19H,18H2,1-2H3;1H/t10-,11+;/m1./s1
InChIKeyGUOJOJFLMIBWDT-DHXVBOOMSA-N
MW336.16 g/mol
LogP3.94
Rot. Bonds3

About (1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride

(1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride (PubChem CID 171263928) has the molecular formula C12H15Cl2F4NO and a molecular weight of 336.16 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
PubChem CID171263928
Molecular FormulaC12H15Cl2F4NO
Molecular Weight336.16 g/mol
Exact Mass335.05
IUPAC Name(1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
SMILESCC(C)[C@H](O)[C@H](N)c1c(C(F)(F)F)ccc(Cl)c1F.Cl
InChIInChI=1S/C12H14ClF4NO.ClH/c1-5(2)11(19)10(18)8-6(12(15,16)17)3-4-7(13)9(8)14;/h3-5,10-11,19H,18H2,1-2H3;1H/t10-,11+;/m1./s1
InChIKeyGUOJOJFLMIBWDT-DHXVBOOMSA-N
XLogP3.94
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.16
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2R)-1-amino-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-2-ol
CID 131255211
(2S,3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 171269606
(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171228872
(1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-5-methylhexan-2-ol
CID 171263939
(1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclopentylethanol;hydrochloride
CID 171269599
1-chloro-2-fluoro-3-propan-2-yl-4-(trifluoromethyl)benzene
CID 58901637
(1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclohexylethanol;hydrochloride
CID 171269601
(1R,2S)-1-amino-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutan-2-ol
CID 131407763
(2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]acetic acid
CID 66513387
(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine
CID 171228849
(1R,2S)-1-amino-1-[2-chloro-3-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171263985
(1S,2R)-1-amino-1-[2-chloro-3-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171269660

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride (CID 171263928) is (1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride is CC(C)[C@H](O)[C@H](N)c1c(C(F)(F)F)ccc(Cl)c1F.Cl.
What is the InChIKey of (1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride?
The InChIKey is GUOJOJFLMIBWDT-DHXVBOOMSA-N. The full InChI is InChI=1S/C12H14ClF4NO.ClH/c1-5(2)11(19)10(18)8-6(12(15,16)17)3-4-7(13)9(8)14;/h3-5,10-11,19H,18H2,1-2H3;1H/t10-,11+;/m1./s1.
What are the key properties of (1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride?
(1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride has a molecular weight of 336.16 g/mol, XLogP of 3.94, 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-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride is sourced from PubChem (CID 171263928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).