2-[3-(2-fluorophenyl)prop-2-enylidene]propanedinitrile

C12H7FN2 — CID 57349829

IUPAC2-[3-(2-fluorophenyl)prop-2-enylidene]propanedinitrile
SMILESN#CC(C#N)=CC=Cc1ccccc1F
InChIInChI=1S/C12H7FN2/c13-12-7-2-1-5-11(12)6-3-4-10(8-14)9-15/h1-7H
InChIKeyNGQOWWZVKOZYAU-UHFFFAOYSA-N
MW198.20 g/mol
LogP2.81
Rot. Bonds2

About 2-[3-(2-fluorophenyl)prop-2-enylidene]propanedinitrile

2-[3-(2-fluorophenyl)prop-2-enylidene]propanedinitrile (PubChem CID 57349829) has the molecular formula C12H7FN2 and a molecular weight of 198.20 g/mol. Its IUPAC name is 2-[3-(2-fluorophenyl)prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-(2-fluorophenyl)prop-2-enylidene]propanedinitrile
PubChem CID57349829
Molecular FormulaC12H7FN2
Molecular Weight198.20 g/mol
Exact Mass198.06
IUPAC Name2-[3-(2-fluorophenyl)prop-2-enylidene]propanedinitrile
SMILESN#CC(C#N)=CC=Cc1ccccc1F
InChIInChI=1S/C12H7FN2/c13-12-7-2-1-5-11(12)6-3-4-10(8-14)9-15/h1-7H
InChIKeyNGQOWWZVKOZYAU-UHFFFAOYSA-N
XLogP2.81
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(E)-3-(2-fluorophenyl)prop-2-enenitrile
CID 11062531
2-(7-phenylhepta-2,4,6-trienylidene)propanedinitrile
CID 575621
1-but-1-en-3-ynyl-2-fluorobenzene
CID 123247882
1-fluoro-2-[(Z)-2-phenylethenyl]benzene
CID 46218050
(E)-1,3-bis(2-fluorophenyl)prop-2-en-1-one
CID 139410586
2-[(2-hydroxyphenyl)methylidene]propanedinitrile
CID 23409
2-(benzhydrylideneamino)-3-(2-fluorophenyl)prop-2-enenitrile
CID 5008130
(E)-3-(2-fluorophenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile
CID 39247753
2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]propanedinitrile
CID 14470354
(Z)-2-cyano-3-(2-fluorophenyl)-N-methylprop-2-enamide
CID 19183427
potassium trifluoro-[(E)-2-(2-fluorophenyl)ethenyl]boranuide
CID 131232563
1,4-difluoro-2-[(E)-2-(2-fluorophenyl)ethenyl]benzene
CID 134146382

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-fluorophenyl)prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[3-(2-fluorophenyl)prop-2-enylidene]propanedinitrile (CID 57349829) is 2-[3-(2-fluorophenyl)prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[3-(2-fluorophenyl)prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[3-(2-fluorophenyl)prop-2-enylidene]propanedinitrile is N#CC(C#N)=CC=Cc1ccccc1F.
What is the InChIKey of 2-[3-(2-fluorophenyl)prop-2-enylidene]propanedinitrile?
The InChIKey is NGQOWWZVKOZYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FN2/c13-12-7-2-1-5-11(12)6-3-4-10(8-14)9-15/h1-7H.
What are the key properties of 2-[3-(2-fluorophenyl)prop-2-enylidene]propanedinitrile?
2-[3-(2-fluorophenyl)prop-2-enylidene]propanedinitrile has a molecular weight of 198.20 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-fluorophenyl)prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 57349829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).