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

C15H9F2N3 — CID 107114421

IUPAC3-[(2-cyano-3-fluoroanilino)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CNc2cccc(F)c2C#N)c1F
InChIInChI=1S/C15H9F2N3/c16-13-5-2-6-14(12(13)8-19)20-9-11-4-1-3-10(7-18)15(11)17/h1-6,20H,9H2
InChIKeyHYWHBAXMTLTGAM-UHFFFAOYSA-N
MW269.25 g/mol
LogP3.32
Rot. Bonds3

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

3-[(2-cyano-3-fluoroanilino)methyl]-2-fluorobenzonitrile (PubChem CID 107114421) has the molecular formula C15H9F2N3 and a molecular weight of 269.25 g/mol. Its IUPAC name is 3-[(2-cyano-3-fluoroanilino)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(2-cyano-3-fluoroanilino)methyl]-2-fluorobenzonitrile
PubChem CID107114421
Molecular FormulaC15H9F2N3
Molecular Weight269.25 g/mol
Exact Mass269.08
IUPAC Name3-[(2-cyano-3-fluoroanilino)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CNc2cccc(F)c2C#N)c1F
InChIInChI=1S/C15H9F2N3/c16-13-5-2-6-14(12(13)8-19)20-9-11-4-1-3-10(7-18)15(11)17/h1-6,20H,9H2
InChIKeyHYWHBAXMTLTGAM-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

2-fluoro-6-[(2-fluorophenyl)methylamino]benzonitrile
CID 43399512
3-[(4-bromo-2-fluoroanilino)methyl]-2-fluorobenzonitrile
CID 103913692
3-[[2-(difluoromethylsulfanyl)anilino]methyl]-2-fluorobenzonitrile
CID 107114345
3-[(2,6-diethylanilino)methyl]-2-fluorobenzonitrile
CID 107114552
2-[(5-cyano-2-fluorophenyl)methylamino]-6-fluorobenzonitrile
CID 43580666
2-[(4-bromo-2-fluorophenyl)methylamino]-6-fluorobenzonitrile
CID 43580240
2-[(2,5-dichlorophenyl)methylamino]-6-fluorobenzonitrile
CID 65316370
3-[(2-bromo-4-fluoroanilino)methyl]-2-fluorobenzonitrile
CID 107114384
3-[(2,4-dibromoanilino)methyl]-2-fluorobenzonitrile
CID 107114487
2-[(4-cyano-2-methylphenyl)methylamino]-6-fluorobenzonitrile
CID 114479886
2-fluoro-6-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile
CID 113345409
2-fluoro-6-[[2-(propoxymethyl)phenyl]methylamino]benzonitrile
CID 52679192

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyano-3-fluoroanilino)methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[(2-cyano-3-fluoroanilino)methyl]-2-fluorobenzonitrile (CID 107114421) is 3-[(2-cyano-3-fluoroanilino)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(2-cyano-3-fluoroanilino)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(2-cyano-3-fluoroanilino)methyl]-2-fluorobenzonitrile is N#Cc1cccc(CNc2cccc(F)c2C#N)c1F.
What is the InChIKey of 3-[(2-cyano-3-fluoroanilino)methyl]-2-fluorobenzonitrile?
The InChIKey is HYWHBAXMTLTGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2N3/c16-13-5-2-6-14(12(13)8-19)20-9-11-4-1-3-10(7-18)15(11)17/h1-6,20H,9H2.
What are the key properties of 3-[(2-cyano-3-fluoroanilino)methyl]-2-fluorobenzonitrile?
3-[(2-cyano-3-fluoroanilino)methyl]-2-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-3-fluoroanilino)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107114421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).