(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride

C12H16ClF4N — CID 171242678

IUPAC(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
SMILESCC(C)(C)[C@H](N)c1ccc(F)cc1C(F)(F)F.Cl
InChIInChI=1S/C12H15F4N.ClH/c1-11(2,3)10(17)8-5-4-7(13)6-9(8)12(14,15)16;/h4-6,10H,17H2,1-3H3;1H/t10-;/m1./s1
InChIKeyBMLJDYVLTQEYNB-HNCPQSOCSA-N
MW285.71 g/mol
LogP4.31
Rot. Bonds1

About (1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride

(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride (PubChem CID 171242678) has the molecular formula C12H16ClF4N and a molecular weight of 285.71 g/mol. Its IUPAC name is (1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
PubChem CID171242678
Molecular FormulaC12H16ClF4N
Molecular Weight285.71 g/mol
Exact Mass285.09
IUPAC Name(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
SMILESCC(C)(C)[C@H](N)c1ccc(F)cc1C(F)(F)F.Cl
InChIInChI=1S/C12H15F4N.ClH/c1-11(2,3)10(17)8-5-4-7(13)6-9(8)12(14,15)16;/h4-6,10H,17H2,1-3H3;1H/t10-;/m1./s1
InChIKeyBMLJDYVLTQEYNB-HNCPQSOCSA-N
XLogP4.31
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.71
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-2,2,2-trifluoro-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 171242667
(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethanamine
CID 79021753
1-(2,4-difluorophenyl)-2,2-dimethylpropan-1-amine
CID 43197752
(1S)-2-fluoro-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethanamine
CID 131361853
(1S,2R)-1-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-2-ol
CID 131385611
(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
CID 171209069
(S)-cyclopropyl-[4-fluoro-2-(trifluoromethyl)phenyl]methanamine
CID 131397243
(R)-cyclopropyl-[4-fluoro-2-(trifluoromethyl)phenyl]methanamine
CID 131415856
(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]butan-1-amine
CID 79021125
1-(difluoromethyl)-4-fluoro-2-(trifluoromethyl)benzene
CID 46311777
2-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide
CID 68716892
(1S)-4,4,4-trifluoro-1-[4-fluoro-2-(trifluoromethyl)phenyl]butan-1-amine
CID 171228633

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride (CID 171242678) is (1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride is CC(C)(C)[C@H](N)c1ccc(F)cc1C(F)(F)F.Cl.
What is the InChIKey of (1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride?
The InChIKey is BMLJDYVLTQEYNB-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H15F4N.ClH/c1-11(2,3)10(17)8-5-4-7(13)6-9(8)12(14,15)16;/h4-6,10H,17H2,1-3H3;1H/t10-;/m1./s1.
What are the key properties of (1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride?
(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride has a molecular weight of 285.71 g/mol, XLogP of 4.31, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride is sourced from PubChem (CID 171242678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).