(1S)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methylbutan-1-amine

C12H15F4N — CID 171231048

IUPAC(1S)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methylbutan-1-amine
SMILESCCC(C)[C@H](N)c1cccc(F)c1C(F)(F)F
InChIInChI=1S/C12H15F4N/c1-3-7(2)11(17)8-5-4-6-9(13)10(8)12(14,15)16/h4-7,11H,3,17H2,1-2H3/t7?,11-/m0/s1
InChIKeyIZPOUBQATUVGLQ-QRIDDKLISA-N
MW249.25 g/mol
LogP3.89
Rot. Bonds3

About (1S)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methylbutan-1-amine

(1S)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methylbutan-1-amine (PubChem CID 171231048) has the molecular formula C12H15F4N and a molecular weight of 249.25 g/mol. Its IUPAC name is (1S)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methylbutan-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methylbutan-1-amine
PubChem CID171231048
Molecular FormulaC12H15F4N
Molecular Weight249.25 g/mol
Exact Mass249.11
IUPAC Name(1S)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methylbutan-1-amine
SMILESCCC(C)[C@H](N)c1cccc(F)c1C(F)(F)F
InChIInChI=1S/C12H15F4N/c1-3-7(2)11(17)8-5-4-6-9(13)10(8)12(14,15)16/h4-7,11H,3,17H2,1-2H3/t7?,11-/m0/s1
InChIKeyIZPOUBQATUVGLQ-QRIDDKLISA-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

(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-methylbutan-1-amine
CID 171227402
(1R)-1-(3-fluoro-2-methoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171201759
(1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine;hydrochloride
CID 171211425
(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171209424
(1R)-1-(3-bromo-2-fluorophenyl)-2-methylbutan-1-amine
CID 130797873
(1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine
CID 171211447
2-methyl-1-(5-methylnaphthalen-1-yl)butan-1-amine
CID 139609928
2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-6-fluorophenol
CID 171266670
(1R)-1-(2,3-dimethylphenyl)-2-methylbutan-1-amine
CID 130806142
(1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]but-3-en-1-amine;hydrochloride
CID 171211419
(1R)-2-cyclopropyl-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanamine
CID 171211426
(1R)-2-methyl-1-naphthalen-1-ylbutan-1-amine;hydrochloride
CID 171212055

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methylbutan-1-amine?
The IUPAC name of (1S)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methylbutan-1-amine (CID 171231048) is (1S)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methylbutan-1-amine.
What is the SMILES notation for (1S)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methylbutan-1-amine?
The canonical SMILES for (1S)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methylbutan-1-amine is CCC(C)[C@H](N)c1cccc(F)c1C(F)(F)F.
What is the InChIKey of (1S)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methylbutan-1-amine?
The InChIKey is IZPOUBQATUVGLQ-QRIDDKLISA-N. The full InChI is InChI=1S/C12H15F4N/c1-3-7(2)11(17)8-5-4-6-9(13)10(8)12(14,15)16/h4-7,11H,3,17H2,1-2H3/t7?,11-/m0/s1.
What are the key properties of (1S)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methylbutan-1-amine?
(1S)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-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-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methylbutan-1-amine is sourced from PubChem (CID 171231048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).