(1S)-3-methyl-1-[2-(trifluoromethyl)phenyl]but-3-en-1-amine

C12H14F3N — CID 171226257

IUPAC(1S)-3-methyl-1-[2-(trifluoromethyl)phenyl]but-3-en-1-amine
SMILESC=C(C)C[C@H](N)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H14F3N/c1-8(2)7-11(16)9-5-3-4-6-10(9)12(13,14)15/h3-6,11H,1,7,16H2,2H3/t11-/m0/s1
InChIKeyVWTAUMWPXYLQQZ-NSHDSACASA-N
MW229.25 g/mol
LogP3.67
Rot. Bonds3

About (1S)-3-methyl-1-[2-(trifluoromethyl)phenyl]but-3-en-1-amine

(1S)-3-methyl-1-[2-(trifluoromethyl)phenyl]but-3-en-1-amine (PubChem CID 171226257) has the molecular formula C12H14F3N and a molecular weight of 229.25 g/mol. Its IUPAC name is (1S)-3-methyl-1-[2-(trifluoromethyl)phenyl]but-3-en-1-amine.

Molecular Properties

Compound Name(1S)-3-methyl-1-[2-(trifluoromethyl)phenyl]but-3-en-1-amine
PubChem CID171226257
Molecular FormulaC12H14F3N
Molecular Weight229.25 g/mol
Exact Mass229.11
IUPAC Name(1S)-3-methyl-1-[2-(trifluoromethyl)phenyl]but-3-en-1-amine
SMILESC=C(C)C[C@H](N)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H14F3N/c1-8(2)7-11(16)9-5-3-4-6-10(9)12(13,14)15/h3-6,11H,1,7,16H2,2H3/t11-/m0/s1
InChIKeyVWTAUMWPXYLQQZ-NSHDSACASA-N
XLogP3.67
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S)-3-methyl-1-[2-(trifluoromethyl)phenyl]but-3-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-3-methyl-1-[2-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171206682
(1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine
CID 171211447
ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate
CID 29059632
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine;hydrochloride
CID 171227347
(2S)-2-amino-2-[2-(trifluoromethyl)phenyl]ethanol
CID 66514163
2-amino-2-[2-(trifluoromethyl)phenyl]ethanol;methane
CID 160725618
(1S)-1-(2-bromophenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171217579
(1S)-1-(2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171220001
2-[(1S)-1-amino-3-methylbut-3-enyl]benzoic acid
CID 171220824
(1S)-1-(2-tert-butylsulfanylphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171234529
N-(2-methylprop-2-enyl)-1-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 114616293
(1S)-3,3,3-trifluoro-1-[2-(trifluoromethyl)phenyl]propan-1-amine
CID 103693880

Frequently Asked Questions

What is the IUPAC name of (1S)-3-methyl-1-[2-(trifluoromethyl)phenyl]but-3-en-1-amine?
The IUPAC name of (1S)-3-methyl-1-[2-(trifluoromethyl)phenyl]but-3-en-1-amine (CID 171226257) is (1S)-3-methyl-1-[2-(trifluoromethyl)phenyl]but-3-en-1-amine.
What is the SMILES notation for (1S)-3-methyl-1-[2-(trifluoromethyl)phenyl]but-3-en-1-amine?
The canonical SMILES for (1S)-3-methyl-1-[2-(trifluoromethyl)phenyl]but-3-en-1-amine is C=C(C)C[C@H](N)c1ccccc1C(F)(F)F.
What is the InChIKey of (1S)-3-methyl-1-[2-(trifluoromethyl)phenyl]but-3-en-1-amine?
The InChIKey is VWTAUMWPXYLQQZ-NSHDSACASA-N. The full InChI is InChI=1S/C12H14F3N/c1-8(2)7-11(16)9-5-3-4-6-10(9)12(13,14)15/h3-6,11H,1,7,16H2,2H3/t11-/m0/s1.
What are the key properties of (1S)-3-methyl-1-[2-(trifluoromethyl)phenyl]but-3-en-1-amine?
(1S)-3-methyl-1-[2-(trifluoromethyl)phenyl]but-3-en-1-amine has a molecular weight of 229.25 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-methyl-1-[2-(trifluoromethyl)phenyl]but-3-en-1-amine is sourced from PubChem (CID 171226257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).