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

C13H16F3N — CID 114472266

IUPAC3-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]but-3-en-1-amine
SMILESC=C(C)CCNCc1ccccc1C(F)(F)F
InChIInChI=1S/C13H16F3N/c1-10(2)7-8-17-9-11-5-3-4-6-12(11)13(14,15)16/h3-6,17H,1,7-9H2,2H3
InChIKeyLPUXTULOVRZXCK-UHFFFAOYSA-N
MW243.27 g/mol
LogP3.76
Rot. Bonds5

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

3-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]but-3-en-1-amine (PubChem CID 114472266) has the molecular formula C13H16F3N and a molecular weight of 243.27 g/mol. Its IUPAC name is 3-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]but-3-en-1-amine.

Molecular Properties

Compound Name3-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]but-3-en-1-amine
PubChem CID114472266
Molecular FormulaC13H16F3N
Molecular Weight243.27 g/mol
Exact Mass243.12
IUPAC Name3-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]but-3-en-1-amine
SMILESC=C(C)CCNCc1ccccc1C(F)(F)F
InChIInChI=1S/C13H16F3N/c1-10(2)7-8-17-9-11-5-3-4-6-12(11)13(14,15)16/h3-6,17H,1,7-9H2,2H3
InChIKeyLPUXTULOVRZXCK-UHFFFAOYSA-N
XLogP3.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]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

N-[(2-fluorophenyl)methyl]-3-methylbut-3-en-1-amine
CID 114471961
2-ethylsulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 104668531
3-methyl-N-(naphthalen-1-ylmethyl)but-3-en-1-amine
CID 114472242
6-[[2-(trifluoromethyl)phenyl]methylamino]hexan-1-ol
CID 22006356
2-ethylsulfinyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 113236210
1,1,1-trifluoro-3-[[2-(trifluoromethyl)phenyl]methylamino]propan-2-ol
CID 2783073
3-methyl-2-propan-2-yl-N-[[2-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 102904012
N'-methyl-N'-(2,2,2-trifluoroethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
CID 130272670
N'-methyl-N'-propan-2-yl-N-[[2-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
CID 62635384
2-(2-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 2162695
2,2-difluoro-3-[[2-(trifluoromethyl)phenyl]methylamino]propan-1-ol
CID 104857703
N-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]acetamide
CID 43214376

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]but-3-en-1-amine?
The IUPAC name of 3-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]but-3-en-1-amine (CID 114472266) is 3-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]but-3-en-1-amine.
What is the SMILES notation for 3-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]but-3-en-1-amine?
The canonical SMILES for 3-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]but-3-en-1-amine is C=C(C)CCNCc1ccccc1C(F)(F)F.
What is the InChIKey of 3-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]but-3-en-1-amine?
The InChIKey is LPUXTULOVRZXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N/c1-10(2)7-8-17-9-11-5-3-4-6-12(11)13(14,15)16/h3-6,17H,1,7-9H2,2H3.
What are the key properties of 3-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]but-3-en-1-amine?
3-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]but-3-en-1-amine has a molecular weight of 243.27 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]but-3-en-1-amine is sourced from PubChem (CID 114472266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).