4-[(4-cyano-3-methylanilino)methyl]-3-fluorobenzonitrile

C16H12FN3 — CID 81273859

IUPAC4-[(4-cyano-3-methylanilino)methyl]-3-fluorobenzonitrile
SMILESCc1cc(NCc2ccc(C#N)cc2F)ccc1C#N
InChIInChI=1S/C16H12FN3/c1-11-6-15(5-4-13(11)9-19)20-10-14-3-2-12(8-18)7-16(14)17/h2-7,20H,10H2,1H3
InChIKeyXKBHHKXGSJQRJG-UHFFFAOYSA-N
MW265.29 g/mol
LogP3.49
Rot. Bonds3

About 4-[(4-cyano-3-methylanilino)methyl]-3-fluorobenzonitrile

4-[(4-cyano-3-methylanilino)methyl]-3-fluorobenzonitrile (PubChem CID 81273859) has the molecular formula C16H12FN3 and a molecular weight of 265.29 g/mol. Its IUPAC name is 4-[(4-cyano-3-methylanilino)methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(4-cyano-3-methylanilino)methyl]-3-fluorobenzonitrile
PubChem CID81273859
Molecular FormulaC16H12FN3
Molecular Weight265.29 g/mol
Exact Mass265.10
IUPAC Name4-[(4-cyano-3-methylanilino)methyl]-3-fluorobenzonitrile
SMILESCc1cc(NCc2ccc(C#N)cc2F)ccc1C#N
InChIInChI=1S/C16H12FN3/c1-11-6-15(5-4-13(11)9-19)20-10-14-3-2-12(8-18)7-16(14)17/h2-7,20H,10H2,1H3
InChIKeyXKBHHKXGSJQRJG-UHFFFAOYSA-N
XLogP3.49
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-ethylanilino)methyl]-3-fluorobenzonitrile
CID 28583209
3-fluoro-4-[(3-fluoro-5-methylanilino)methyl]benzonitrile
CID 79054750
4-[(3,4-dimethoxyanilino)methyl]-3-fluorobenzonitrile
CID 28575181
2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbenzonitrile
CID 107106233
3-fluoro-4-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile
CID 43380821
4-[[4-(cyanomethyl)anilino]methyl]-3-fluorobenzonitrile
CID 60716258
4-[(3-bromo-4-methoxyanilino)methyl]-3-fluorobenzonitrile
CID 63997444
4-[(2-cyano-5-methoxyanilino)methyl]-3-fluorobenzonitrile
CID 81297290
4-[(4-bromo-2-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107788521
4-[(2-fluoro-4-methoxyphenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107789219
4-fluoro-2-[(3-fluoro-4-methylanilino)methyl]benzonitrile
CID 103760969
3-[(4-bromo-3,5-dimethylanilino)methyl]-4-fluorobenzonitrile
CID 107573641

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyano-3-methylanilino)methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(4-cyano-3-methylanilino)methyl]-3-fluorobenzonitrile (CID 81273859) is 4-[(4-cyano-3-methylanilino)methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(4-cyano-3-methylanilino)methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(4-cyano-3-methylanilino)methyl]-3-fluorobenzonitrile is Cc1cc(NCc2ccc(C#N)cc2F)ccc1C#N.
What is the InChIKey of 4-[(4-cyano-3-methylanilino)methyl]-3-fluorobenzonitrile?
The InChIKey is XKBHHKXGSJQRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3/c1-11-6-15(5-4-13(11)9-19)20-10-14-3-2-12(8-18)7-16(14)17/h2-7,20H,10H2,1H3.
What are the key properties of 4-[(4-cyano-3-methylanilino)methyl]-3-fluorobenzonitrile?
4-[(4-cyano-3-methylanilino)methyl]-3-fluorobenzonitrile has a molecular weight of 265.29 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyano-3-methylanilino)methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 81273859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).