2-[2-(3-fluoro-2,4-dimethylphenyl)prop-2-enylideneamino]prop-2-enenitrile

C14H13FN2 — CID 139381880

IUPAC2-[2-(3-fluoro-2,4-dimethylphenyl)prop-2-enylideneamino]prop-2-enenitrile
SMILESC=C(C#N)/N=C/C(=C)c1ccc(C)c(F)c1C
InChIInChI=1S/C14H13FN2/c1-9-5-6-13(12(4)14(9)15)10(2)8-17-11(3)7-16/h5-6,8H,2-3H2,1,4H3/b17-8+
InChIKeyCOWBGRGMEAMHMT-CAOOACKPSA-N
MW228.27 g/mol
LogP3.56
Rot. Bonds3

About 2-[2-(3-fluoro-2,4-dimethylphenyl)prop-2-enylideneamino]prop-2-enenitrile

2-[2-(3-fluoro-2,4-dimethylphenyl)prop-2-enylideneamino]prop-2-enenitrile (PubChem CID 139381880) has the molecular formula C14H13FN2 and a molecular weight of 228.27 g/mol. Its IUPAC name is 2-[2-(3-fluoro-2,4-dimethylphenyl)prop-2-enylideneamino]prop-2-enenitrile.

Molecular Properties

Compound Name2-[2-(3-fluoro-2,4-dimethylphenyl)prop-2-enylideneamino]prop-2-enenitrile
PubChem CID139381880
Molecular FormulaC14H13FN2
Molecular Weight228.27 g/mol
Exact Mass228.11
IUPAC Name2-[2-(3-fluoro-2,4-dimethylphenyl)prop-2-enylideneamino]prop-2-enenitrile
SMILESC=C(C#N)/N=C/C(=C)c1ccc(C)c(F)c1C
InChIInChI=1S/C14H13FN2/c1-9-5-6-13(12(4)14(9)15)10(2)8-17-11(3)7-16/h5-6,8H,2-3H2,1,4H3/b17-8+
InChIKeyCOWBGRGMEAMHMT-CAOOACKPSA-N
XLogP3.56
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[2-(3-fluoro-2,4-dimethylphenyl)prop-2-enylideneamino]prop-2-enenitrile 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 2-[2-(3-fluoro-2,4-dimethylphenyl)prop-2-enylideneamino]prop-2-enenitrile?
The IUPAC name of 2-[2-(3-fluoro-2,4-dimethylphenyl)prop-2-enylideneamino]prop-2-enenitrile (CID 139381880) is 2-[2-(3-fluoro-2,4-dimethylphenyl)prop-2-enylideneamino]prop-2-enenitrile.
What is the SMILES notation for 2-[2-(3-fluoro-2,4-dimethylphenyl)prop-2-enylideneamino]prop-2-enenitrile?
The canonical SMILES for 2-[2-(3-fluoro-2,4-dimethylphenyl)prop-2-enylideneamino]prop-2-enenitrile is C=C(C#N)/N=C/C(=C)c1ccc(C)c(F)c1C.
What is the InChIKey of 2-[2-(3-fluoro-2,4-dimethylphenyl)prop-2-enylideneamino]prop-2-enenitrile?
The InChIKey is COWBGRGMEAMHMT-CAOOACKPSA-N. The full InChI is InChI=1S/C14H13FN2/c1-9-5-6-13(12(4)14(9)15)10(2)8-17-11(3)7-16/h5-6,8H,2-3H2,1,4H3/b17-8+.
What are the key properties of 2-[2-(3-fluoro-2,4-dimethylphenyl)prop-2-enylideneamino]prop-2-enenitrile?
2-[2-(3-fluoro-2,4-dimethylphenyl)prop-2-enylideneamino]prop-2-enenitrile has a molecular weight of 228.27 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluoro-2,4-dimethylphenyl)prop-2-enylideneamino]prop-2-enenitrile is sourced from PubChem (CID 139381880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).