(E)-4-(2,3-difluoro-4-methylphenyl)-N-methylbut-3-en-1-amine

C12H15F2N — CID 107514676

IUPAC(E)-4-(2,3-difluoro-4-methylphenyl)-N-methylbut-3-en-1-amine
SMILESCNCC/C=C/c1ccc(C)c(F)c1F
InChIInChI=1S/C12H15F2N/c1-9-6-7-10(12(14)11(9)13)5-3-4-8-15-2/h3,5-7,15H,4,8H2,1-2H3/b5-3+
InChIKeyXAWMEXNXWBLVJR-HWKANZROSA-N
MW211.25 g/mol
LogP2.90
Rot. Bonds4

About (E)-4-(2,3-difluoro-4-methylphenyl)-N-methylbut-3-en-1-amine

(E)-4-(2,3-difluoro-4-methylphenyl)-N-methylbut-3-en-1-amine (PubChem CID 107514676) has the molecular formula C12H15F2N and a molecular weight of 211.25 g/mol. Its IUPAC name is (E)-4-(2,3-difluoro-4-methylphenyl)-N-methylbut-3-en-1-amine.

Molecular Properties

Compound Name(E)-4-(2,3-difluoro-4-methylphenyl)-N-methylbut-3-en-1-amine
PubChem CID107514676
Molecular FormulaC12H15F2N
Molecular Weight211.25 g/mol
Exact Mass211.12
IUPAC Name(E)-4-(2,3-difluoro-4-methylphenyl)-N-methylbut-3-en-1-amine
SMILESCNCC/C=C/c1ccc(C)c(F)c1F
InChIInChI=1S/C12H15F2N/c1-9-6-7-10(12(14)11(9)13)5-3-4-8-15-2/h3,5-7,15H,4,8H2,1-2H3/b5-3+
InChIKeyXAWMEXNXWBLVJR-HWKANZROSA-N
XLogP2.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-4-(2,3-difluoro-4-methylphenyl)-N-methylbut-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

4-(4-fluoro-2-methylphenyl)-N-methylbut-3-en-1-amine
CID 79591290
2-fluoro-3-[4-(methylamino)but-1-enyl]phenol
CID 170495366
(E)-4-(2-fluoro-3-methoxyphenyl)-N-methylbut-3-en-1-amine
CID 82811076
4-(2,5-difluorophenyl)-N-methylbut-3-en-1-amine
CID 79590280
(E)-4-(2-fluoro-4-methoxyphenyl)-N-methylbut-3-en-1-amine
CID 103396908
4-(2-fluoro-3-nitrophenyl)-N-methylbut-3-en-1-amine
CID 170496164
4-(4-fluoro-2-methoxyphenyl)-N-methylbut-3-en-1-amine
CID 170495635
4-(2-fluoro-3-pyridinyl)-N-methylbut-3-en-1-amine
CID 170495257
4-methyl-2-[4-(methylamino)but-1-enyl]benzaldehyde
CID 170495666
4-(3-fluoro-2-nitrophenyl)-N-methylbut-3-en-1-amine
CID 170496160
N-methyl-4-[2-methyl-3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 170496226
N-(2-methylpropyl)-4-(2,3,4-trifluorophenyl)but-3-en-1-amine
CID 79598792

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,3-difluoro-4-methylphenyl)-N-methylbut-3-en-1-amine?
The IUPAC name of (E)-4-(2,3-difluoro-4-methylphenyl)-N-methylbut-3-en-1-amine (CID 107514676) is (E)-4-(2,3-difluoro-4-methylphenyl)-N-methylbut-3-en-1-amine.
What is the SMILES notation for (E)-4-(2,3-difluoro-4-methylphenyl)-N-methylbut-3-en-1-amine?
The canonical SMILES for (E)-4-(2,3-difluoro-4-methylphenyl)-N-methylbut-3-en-1-amine is CNCC/C=C/c1ccc(C)c(F)c1F.
What is the InChIKey of (E)-4-(2,3-difluoro-4-methylphenyl)-N-methylbut-3-en-1-amine?
The InChIKey is XAWMEXNXWBLVJR-HWKANZROSA-N. The full InChI is InChI=1S/C12H15F2N/c1-9-6-7-10(12(14)11(9)13)5-3-4-8-15-2/h3,5-7,15H,4,8H2,1-2H3/b5-3+.
What are the key properties of (E)-4-(2,3-difluoro-4-methylphenyl)-N-methylbut-3-en-1-amine?
(E)-4-(2,3-difluoro-4-methylphenyl)-N-methylbut-3-en-1-amine has a molecular weight of 211.25 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,3-difluoro-4-methylphenyl)-N-methylbut-3-en-1-amine is sourced from PubChem (CID 107514676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).