(2E)-3-[4-(2,5-difluoro-3,4-dimethylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile

C21H20F2N2 — CID 144775875

IUPAC(2E)-3-[4-(2,5-difluoro-3,4-dimethylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile
SMILESC=C(C)/C(=C(/C#N)NC)c1ccc(-c2cc(F)c(C)c(C)c2F)cc1
InChIInChI=1S/C21H20F2N2/c1-12(2)20(19(11-24)25-5)16-8-6-15(7-9-16)17-10-18(22)13(3)14(4)21(17)23/h6-10,25H,1H2,2-5H3/b20-19+
InChIKeyXJWBGILOUWBQBU-FMQUCBEESA-N
MW338.40 g/mol
LogP5.28
Rot. Bonds4

About (2E)-3-[4-(2,5-difluoro-3,4-dimethylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile

(2E)-3-[4-(2,5-difluoro-3,4-dimethylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile (PubChem CID 144775875) has the molecular formula C21H20F2N2 and a molecular weight of 338.40 g/mol. Its IUPAC name is (2E)-3-[4-(2,5-difluoro-3,4-dimethylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E)-3-[4-(2,5-difluoro-3,4-dimethylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile
PubChem CID144775875
Molecular FormulaC21H20F2N2
Molecular Weight338.40 g/mol
Exact Mass338.16
IUPAC Name(2E)-3-[4-(2,5-difluoro-3,4-dimethylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile
SMILESC=C(C)/C(=C(/C#N)NC)c1ccc(-c2cc(F)c(C)c(C)c2F)cc1
InChIInChI=1S/C21H20F2N2/c1-12(2)20(19(11-24)25-5)16-8-6-15(7-9-16)17-10-18(22)13(3)14(4)21(17)23/h6-10,25H,1H2,2-5H3/b20-19+
InChIKeyXJWBGILOUWBQBU-FMQUCBEESA-N
XLogP5.28
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.40
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E)-3-[4-(2,5-difluoro-3,4-dimethylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-3-[4-(2,5-difluoro-3,4-dimethylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile?
The IUPAC name of (2E)-3-[4-(2,5-difluoro-3,4-dimethylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile (CID 144775875) is (2E)-3-[4-(2,5-difluoro-3,4-dimethylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile.
What is the SMILES notation for (2E)-3-[4-(2,5-difluoro-3,4-dimethylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile?
The canonical SMILES for (2E)-3-[4-(2,5-difluoro-3,4-dimethylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile is C=C(C)/C(=C(/C#N)NC)c1ccc(-c2cc(F)c(C)c(C)c2F)cc1.
What is the InChIKey of (2E)-3-[4-(2,5-difluoro-3,4-dimethylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile?
The InChIKey is XJWBGILOUWBQBU-FMQUCBEESA-N. The full InChI is InChI=1S/C21H20F2N2/c1-12(2)20(19(11-24)25-5)16-8-6-15(7-9-16)17-10-18(22)13(3)14(4)21(17)23/h6-10,25H,1H2,2-5H3/b20-19+.
What are the key properties of (2E)-3-[4-(2,5-difluoro-3,4-dimethylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile?
(2E)-3-[4-(2,5-difluoro-3,4-dimethylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile has a molecular weight of 338.40 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-[4-(2,5-difluoro-3,4-dimethylphenyl)phenyl]-4-methyl-2-(methylamino)penta-2,4-dienenitrile is sourced from PubChem (CID 144775875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).