2-[3-(2,4-difluoroanilino)-1-(dimethylamino)prop-2-enylidene]propanedinitrile

C14H12F2N4 — CID 1471005

IUPAC2-[3-(2,4-difluoroanilino)-1-(dimethylamino)prop-2-enylidene]propanedinitrile
SMILESCN(C)C(C=CNc1ccc(F)cc1F)=C(C#N)C#N
InChIInChI=1S/C14H12F2N4/c1-20(2)14(10(8-17)9-18)5-6-19-13-4-3-11(15)7-12(13)16/h3-7,19H,1-2H3
InChIKeyIAIMVYIWXWGOKK-UHFFFAOYSA-N
MW274.27 g/mol
LogP2.75
Rot. Bonds4

About 2-[3-(2,4-difluoroanilino)-1-(dimethylamino)prop-2-enylidene]propanedinitrile

2-[3-(2,4-difluoroanilino)-1-(dimethylamino)prop-2-enylidene]propanedinitrile (PubChem CID 1471005) has the molecular formula C14H12F2N4 and a molecular weight of 274.27 g/mol. Its IUPAC name is 2-[3-(2,4-difluoroanilino)-1-(dimethylamino)prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-(2,4-difluoroanilino)-1-(dimethylamino)prop-2-enylidene]propanedinitrile
PubChem CID1471005
Molecular FormulaC14H12F2N4
Molecular Weight274.27 g/mol
Exact Mass274.10
IUPAC Name2-[3-(2,4-difluoroanilino)-1-(dimethylamino)prop-2-enylidene]propanedinitrile
SMILESCN(C)C(C=CNc1ccc(F)cc1F)=C(C#N)C#N
InChIInChI=1S/C14H12F2N4/c1-20(2)14(10(8-17)9-18)5-6-19-13-4-3-11(15)7-12(13)16/h3-7,19H,1-2H3
InChIKeyIAIMVYIWXWGOKK-UHFFFAOYSA-N
XLogP2.75
TPSA62.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(2,4-difluoroanilino)-1-(4-fluorophenyl)prop-2-en-1-one
CID 18527574
1-(4-bromophenyl)-3-(2,4-difluoroanilino)prop-2-en-1-one
CID 818382
(E)-3-(2,4-difluoroanilino)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 2179083
(E)-3-(2,4-difluoroanilino)-1-naphthalen-1-ylprop-2-en-1-one
CID 126187125
3-(2,4-difluoroanilino)-2-(3,5-dimethylphenyl)sulfonylprop-2-enenitrile
CID 5002804
2,4-difluoro-N-methylaniline;methane
CID 157160236
3-(2,4-difluoroanilino)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 5253519
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108858027
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methylphenyl)prop-2-enamide
CID 108821585
2-cyano-N-(2,4-difluorophenyl)propanamide
CID 55208250
2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]propanoic acid
CID 108844982
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(4-fluorophenyl)prop-2-enamide
CID 108852059

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-difluoroanilino)-1-(dimethylamino)prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[3-(2,4-difluoroanilino)-1-(dimethylamino)prop-2-enylidene]propanedinitrile (CID 1471005) is 2-[3-(2,4-difluoroanilino)-1-(dimethylamino)prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[3-(2,4-difluoroanilino)-1-(dimethylamino)prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[3-(2,4-difluoroanilino)-1-(dimethylamino)prop-2-enylidene]propanedinitrile is CN(C)C(C=CNc1ccc(F)cc1F)=C(C#N)C#N.
What is the InChIKey of 2-[3-(2,4-difluoroanilino)-1-(dimethylamino)prop-2-enylidene]propanedinitrile?
The InChIKey is IAIMVYIWXWGOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N4/c1-20(2)14(10(8-17)9-18)5-6-19-13-4-3-11(15)7-12(13)16/h3-7,19H,1-2H3.
What are the key properties of 2-[3-(2,4-difluoroanilino)-1-(dimethylamino)prop-2-enylidene]propanedinitrile?
2-[3-(2,4-difluoroanilino)-1-(dimethylamino)prop-2-enylidene]propanedinitrile has a molecular weight of 274.27 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-difluoroanilino)-1-(dimethylamino)prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 1471005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).