3-[(2-cyano-4-fluoroanilino)methyl]-4-fluorobenzonitrile

C15H9F2N3 — CID 79034004

IUPAC3-[(2-cyano-4-fluoroanilino)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CNc2ccc(F)cc2C#N)c1
InChIInChI=1S/C15H9F2N3/c16-13-2-4-15(11(6-13)8-19)20-9-12-5-10(7-18)1-3-14(12)17/h1-6,20H,9H2
InChIKeyDAGRKSIWSRDZEB-UHFFFAOYSA-N
MW269.25 g/mol
LogP3.32
Rot. Bonds3

About 3-[(2-cyano-4-fluoroanilino)methyl]-4-fluorobenzonitrile

3-[(2-cyano-4-fluoroanilino)methyl]-4-fluorobenzonitrile (PubChem CID 79034004) has the molecular formula C15H9F2N3 and a molecular weight of 269.25 g/mol. Its IUPAC name is 3-[(2-cyano-4-fluoroanilino)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(2-cyano-4-fluoroanilino)methyl]-4-fluorobenzonitrile
PubChem CID79034004
Molecular FormulaC15H9F2N3
Molecular Weight269.25 g/mol
Exact Mass269.08
IUPAC Name3-[(2-cyano-4-fluoroanilino)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CNc2ccc(F)cc2C#N)c1
InChIInChI=1S/C15H9F2N3/c16-13-2-4-15(11(6-13)8-19)20-9-12-5-10(7-18)1-3-14(12)17/h1-6,20H,9H2
InChIKeyDAGRKSIWSRDZEB-UHFFFAOYSA-N
XLogP3.32
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[(4-fluoro-2-iodoanilino)methyl]benzonitrile
CID 79768926
4-[(4-chloro-2-cyanoanilino)methyl]-3-fluorobenzonitrile
CID 63359487
4-amino-3-[(2,5-difluorophenyl)methylamino]benzonitrile
CID 104711979
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 43438478
5-fluoro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 82015763
5-fluoro-2-[(3,4,5-trifluorophenyl)methylamino]benzonitrile
CID 82014691
4-fluoro-3-[[(6-fluoro-2-methylquinolin-4-yl)amino]methyl]benzonitrile
CID 133368259
2-[(5-cyano-2-fluorophenyl)methylamino]-6-fluorobenzonitrile
CID 43580666
2-[(2,5-dimethylphenyl)methylamino]-5-fluorobenzonitrile
CID 82016482
3-fluoro-4-[(4-fluoro-2-iodoanilino)methyl]benzonitrile
CID 79769186
4-[(2-cyano-5-fluorophenyl)methylamino]-3-methoxybenzonitrile
CID 104843704
2-[(2,5-difluoroanilino)methyl]-4-fluorobenzonitrile
CID 103760986

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyano-4-fluoroanilino)methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(2-cyano-4-fluoroanilino)methyl]-4-fluorobenzonitrile (CID 79034004) is 3-[(2-cyano-4-fluoroanilino)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(2-cyano-4-fluoroanilino)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(2-cyano-4-fluoroanilino)methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)c(CNc2ccc(F)cc2C#N)c1.
What is the InChIKey of 3-[(2-cyano-4-fluoroanilino)methyl]-4-fluorobenzonitrile?
The InChIKey is DAGRKSIWSRDZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2N3/c16-13-2-4-15(11(6-13)8-19)20-9-12-5-10(7-18)1-3-14(12)17/h1-6,20H,9H2.
What are the key properties of 3-[(2-cyano-4-fluoroanilino)methyl]-4-fluorobenzonitrile?
3-[(2-cyano-4-fluoroanilino)methyl]-4-fluorobenzonitrile has a molecular weight of 269.25 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyano-4-fluoroanilino)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 79034004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).