(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride

C12H16ClF4NO — CID 171263236

IUPAC(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
SMILESCC(C)[C@H](O)[C@H](N)c1ccc(C(F)(F)F)cc1F.Cl
InChIInChI=1S/C12H15F4NO.ClH/c1-6(2)11(18)10(17)8-4-3-7(5-9(8)13)12(14,15)16;/h3-6,10-11,18H,17H2,1-2H3;1H/t10-,11+;/m1./s1
InChIKeyWFXOTXPPRMACKU-DHXVBOOMSA-N
MW301.71 g/mol
LogP3.28
Rot. Bonds3

About (1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride

(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride (PubChem CID 171263236) has the molecular formula C12H16ClF4NO and a molecular weight of 301.71 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
PubChem CID171263236
Molecular FormulaC12H16ClF4NO
Molecular Weight301.71 g/mol
Exact Mass301.09
IUPAC Name(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
SMILESCC(C)[C@H](O)[C@H](N)c1ccc(C(F)(F)F)cc1F.Cl
InChIInChI=1S/C12H15F4NO.ClH/c1-6(2)11(18)10(17)8-4-3-7(5-9(8)13)12(14,15)16;/h3-6,10-11,18H,17H2,1-2H3;1H/t10-,11+;/m1./s1
InChIKeyWFXOTXPPRMACKU-DHXVBOOMSA-N
XLogP3.28
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.71
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutan-2-ol
CID 171264197
(1S,2R)-2-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-ol
CID 131356033
(1R,2S)-1-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol
CID 171160035
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanamine
CID 71074659
(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-5-methylhexan-2-ol
CID 171263247
(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171263244
4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-3-fluorophenol
CID 171266739
(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine
CID 171248868
(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexan-2-ol
CID 171263245
(1S,2R)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexan-2-ol
CID 171268919
(1R,2S)-1-amino-1-(2-fluorophenyl)-3-methylbutan-2-ol;hydrochloride
CID 171160711
(1S,2R)-2-amino-1-cyclohexyl-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethanol
CID 171263233

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride (CID 171263236) is (1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride is CC(C)[C@H](O)[C@H](N)c1ccc(C(F)(F)F)cc1F.Cl.
What is the InChIKey of (1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride?
The InChIKey is WFXOTXPPRMACKU-DHXVBOOMSA-N. The full InChI is InChI=1S/C12H15F4NO.ClH/c1-6(2)11(18)10(17)8-4-3-7(5-9(8)13)12(14,15)16;/h3-6,10-11,18H,17H2,1-2H3;1H/t10-,11+;/m1./s1.
What are the key properties of (1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride?
(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride has a molecular weight of 301.71 g/mol, XLogP of 3.28, 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-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride is sourced from PubChem (CID 171263236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).