4-[(2,6-difluoroanilino)methyl]-2-methoxybenzonitrile

C15H12F2N2O — CID 106787022

IUPAC4-[(2,6-difluoroanilino)methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CNc2c(F)cccc2F)ccc1C#N
InChIInChI=1S/C15H12F2N2O/c1-20-14-7-10(5-6-11(14)8-18)9-19-15-12(16)3-2-4-13(15)17/h2-7,19H,9H2,1H3
InChIKeyHFBQZJLRSXIJCF-UHFFFAOYSA-N
MW274.27 g/mol
LogP3.46
Rot. Bonds4

About 4-[(2,6-difluoroanilino)methyl]-2-methoxybenzonitrile

4-[(2,6-difluoroanilino)methyl]-2-methoxybenzonitrile (PubChem CID 106787022) has the molecular formula C15H12F2N2O and a molecular weight of 274.27 g/mol. Its IUPAC name is 4-[(2,6-difluoroanilino)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(2,6-difluoroanilino)methyl]-2-methoxybenzonitrile
PubChem CID106787022
Molecular FormulaC15H12F2N2O
Molecular Weight274.27 g/mol
Exact Mass274.09
IUPAC Name4-[(2,6-difluoroanilino)methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CNc2c(F)cccc2F)ccc1C#N
InChIInChI=1S/C15H12F2N2O/c1-20-14-7-10(5-6-11(14)8-18)9-19-15-12(16)3-2-4-13(15)17/h2-7,19H,9H2,1H3
InChIKeyHFBQZJLRSXIJCF-UHFFFAOYSA-N
XLogP3.46
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3,4-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 106786892
5-[(4-bromo-2,6-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 65468920
2-[(3,4-difluorophenyl)methylamino]-3-methoxybenzonitrile
CID 107466691
2-methoxy-4-[(2-methylsulfanylanilino)methyl]benzonitrile
CID 107644712
2-[(4-fluoro-3-methylphenyl)methylamino]-3-methoxybenzonitrile
CID 107466922
4-[(2-bromo-3-methylanilino)methyl]-2-methoxybenzonitrile
CID 106787767
4-[(3-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile
CID 106787837
N-[(3-bromo-4-methoxyphenyl)methyl]-2,6-difluoroaniline
CID 43229828
4-[(2-bromo-4,6-dimethylanilino)methyl]-2-methoxybenzonitrile
CID 106787761
4-[(4-fluoro-2-iodoanilino)methyl]-2-methoxybenzonitrile
CID 106787689
2-[(4-cyano-3-methoxyphenyl)methoxy]-6-fluorobenzonitrile
CID 106788587
5-[(2,6-dichloro-4-fluoroanilino)methyl]-2-methoxybenzonitrile
CID 83078187

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluoroanilino)methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[(2,6-difluoroanilino)methyl]-2-methoxybenzonitrile (CID 106787022) is 4-[(2,6-difluoroanilino)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[(2,6-difluoroanilino)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[(2,6-difluoroanilino)methyl]-2-methoxybenzonitrile is COc1cc(CNc2c(F)cccc2F)ccc1C#N.
What is the InChIKey of 4-[(2,6-difluoroanilino)methyl]-2-methoxybenzonitrile?
The InChIKey is HFBQZJLRSXIJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2O/c1-20-14-7-10(5-6-11(14)8-18)9-19-15-12(16)3-2-4-13(15)17/h2-7,19H,9H2,1H3.
What are the key properties of 4-[(2,6-difluoroanilino)methyl]-2-methoxybenzonitrile?
4-[(2,6-difluoroanilino)methyl]-2-methoxybenzonitrile has a molecular weight of 274.27 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluoroanilino)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106787022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).