(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-amine

C12H15F4N — CID 171222157

IUPAC(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
SMILESCC(C)C[C@H](N)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C12H15F4N/c1-7(2)5-11(17)8-3-4-10(13)9(6-8)12(14,15)16/h3-4,6-7,11H,5,17H2,1-2H3/t11-/m0/s1
InChIKeyXWNXCNWOYMZCSJ-NSHDSACASA-N
MW249.25 g/mol
LogP3.89
Rot. Bonds3

About (1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-amine

(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-amine (PubChem CID 171222157) has the molecular formula C12H15F4N and a molecular weight of 249.25 g/mol. Its IUPAC name is (1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
PubChem CID171222157
Molecular FormulaC12H15F4N
Molecular Weight249.25 g/mol
Exact Mass249.11
IUPAC Name(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
SMILESCC(C)C[C@H](N)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C12H15F4N/c1-7(2)5-11(17)8-3-4-10(13)9(6-8)12(14,15)16/h3-4,6-7,11H,5,17H2,1-2H3/t11-/m0/s1
InChIKeyXWNXCNWOYMZCSJ-NSHDSACASA-N
XLogP3.89
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-amine;hydrochloride
CID 171202601
(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
CID 171222184
(1R)-2-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine
CID 131481827
(1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-2-ol;hydrochloride
CID 171161307
1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-1-amine
CID 77277521
(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride
CID 171202599
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine
CID 107291989
(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride
CID 171222149
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 107289462
3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoic acid
CID 79021977
(1R,2S)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylhexan-2-ol
CID 171261836
1-fluoro-4-[(2R)-3-methylbutan-2-yl]-2-(trifluoromethyl)benzene
CID 71056767

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-amine?
The IUPAC name of (1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-amine (CID 171222157) is (1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-amine.
What is the SMILES notation for (1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-amine?
The canonical SMILES for (1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-amine is CC(C)C[C@H](N)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of (1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-amine?
The InChIKey is XWNXCNWOYMZCSJ-NSHDSACASA-N. The full InChI is InChI=1S/C12H15F4N/c1-7(2)5-11(17)8-3-4-10(13)9(6-8)12(14,15)16/h3-4,6-7,11H,5,17H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-amine?
(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-amine has a molecular weight of 249.25 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-amine is sourced from PubChem (CID 171222157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).