4-fluoro-2-[(3-fluoro-4-methylanilino)methyl]benzonitrile

C15H12F2N2 — CID 103760969

IUPAC4-fluoro-2-[(3-fluoro-4-methylanilino)methyl]benzonitrile
SMILESCc1ccc(NCc2cc(F)ccc2C#N)cc1F
InChIInChI=1S/C15H12F2N2/c1-10-2-5-14(7-15(10)17)19-9-12-6-13(16)4-3-11(12)8-18/h2-7,19H,9H2,1H3
InChIKeyAVSUPGLSBZNHLG-UHFFFAOYSA-N
MW258.27 g/mol
LogP3.76
Rot. Bonds3

About 4-fluoro-2-[(3-fluoro-4-methylanilino)methyl]benzonitrile

4-fluoro-2-[(3-fluoro-4-methylanilino)methyl]benzonitrile (PubChem CID 103760969) has the molecular formula C15H12F2N2 and a molecular weight of 258.27 g/mol. Its IUPAC name is 4-fluoro-2-[(3-fluoro-4-methylanilino)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[(3-fluoro-4-methylanilino)methyl]benzonitrile
PubChem CID103760969
Molecular FormulaC15H12F2N2
Molecular Weight258.27 g/mol
Exact Mass258.10
IUPAC Name4-fluoro-2-[(3-fluoro-4-methylanilino)methyl]benzonitrile
SMILESCc1ccc(NCc2cc(F)ccc2C#N)cc1F
InChIInChI=1S/C15H12F2N2/c1-10-2-5-14(7-15(10)17)19-9-12-6-13(16)4-3-11(12)8-18/h2-7,19H,9H2,1H3
InChIKeyAVSUPGLSBZNHLG-UHFFFAOYSA-N
XLogP3.76
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline
CID 43443574
4-fluoro-2-[(3-iodoanilino)methyl]benzonitrile
CID 103761094
2-[(2,5-difluoroanilino)methyl]-4-fluorobenzonitrile
CID 103760986
2-[(4-cyclopentylanilino)methyl]-4-fluorobenzonitrile
CID 135144381
2-[(4-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile
CID 103760980
4-[(4-cyano-3-methylanilino)methyl]-3-fluorobenzonitrile
CID 81273859
5-[(3,4-dimethylphenyl)methylamino]-2-fluorobenzonitrile
CID 55057627
2-[(2,6-dichloro-4-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 107904696
2-[(2-bromo-5-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 103761123
4-fluoro-2-[(2-methoxyanilino)methyl]benzonitrile
CID 103761075
2-fluoro-4-(propylamino)benzonitrile
CID 115366947
N-[(3,4-dimethylphenyl)methyl]-3-fluoro-4-methylaniline
CID 43764440

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(3-fluoro-4-methylanilino)methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[(3-fluoro-4-methylanilino)methyl]benzonitrile (CID 103760969) is 4-fluoro-2-[(3-fluoro-4-methylanilino)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[(3-fluoro-4-methylanilino)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[(3-fluoro-4-methylanilino)methyl]benzonitrile is Cc1ccc(NCc2cc(F)ccc2C#N)cc1F.
What is the InChIKey of 4-fluoro-2-[(3-fluoro-4-methylanilino)methyl]benzonitrile?
The InChIKey is AVSUPGLSBZNHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2/c1-10-2-5-14(7-15(10)17)19-9-12-6-13(16)4-3-11(12)8-18/h2-7,19H,9H2,1H3.
What are the key properties of 4-fluoro-2-[(3-fluoro-4-methylanilino)methyl]benzonitrile?
4-fluoro-2-[(3-fluoro-4-methylanilino)methyl]benzonitrile has a molecular weight of 258.27 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(3-fluoro-4-methylanilino)methyl]benzonitrile is sourced from PubChem (CID 103760969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).