3-[2,6-difluoro-4-(hydroxymethyl)-N-methylanilino]benzonitrile

C15H12F2N2O — CID 63075668

IUPAC3-[2,6-difluoro-4-(hydroxymethyl)-N-methylanilino]benzonitrile
SMILESCN(c1cccc(C#N)c1)c1c(F)cc(CO)cc1F
InChIInChI=1S/C15H12F2N2O/c1-19(12-4-2-3-10(5-12)8-18)15-13(16)6-11(9-20)7-14(15)17/h2-7,20H,9H2,1H3
InChIKeyZSTIZJAFHDGTBE-UHFFFAOYSA-N
MW274.27 g/mol
LogP3.10
Rot. Bonds3

About 3-[2,6-difluoro-4-(hydroxymethyl)-N-methylanilino]benzonitrile

3-[2,6-difluoro-4-(hydroxymethyl)-N-methylanilino]benzonitrile (PubChem CID 63075668) has the molecular formula C15H12F2N2O and a molecular weight of 274.27 g/mol. Its IUPAC name is 3-[2,6-difluoro-4-(hydroxymethyl)-N-methylanilino]benzonitrile.

Molecular Properties

Compound Name3-[2,6-difluoro-4-(hydroxymethyl)-N-methylanilino]benzonitrile
PubChem CID63075668
Molecular FormulaC15H12F2N2O
Molecular Weight274.27 g/mol
Exact Mass274.09
IUPAC Name3-[2,6-difluoro-4-(hydroxymethyl)-N-methylanilino]benzonitrile
SMILESCN(c1cccc(C#N)c1)c1c(F)cc(CO)cc1F
InChIInChI=1S/C15H12F2N2O/c1-19(12-4-2-3-10(5-12)8-18)15-13(16)6-11(9-20)7-14(15)17/h2-7,20H,9H2,1H3
InChIKeyZSTIZJAFHDGTBE-UHFFFAOYSA-N
XLogP3.10
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(hydroxymethyl)-N-methylanilino]benzonitrile
CID 62982382
3,5-difluoro-4-(3-methoxy-N-methylanilino)benzonitrile
CID 81283190
3-(4-fluoro-N-methylanilino)benzonitrile
CID 102816079
2-(3-cyano-N-methylanilino)-6-fluorobenzonitrile
CID 79513741
4-[4-(bromomethyl)-2,6-difluoro-N-methylanilino]benzonitrile
CID 107083026
3-(4-ethyl-N-methylanilino)benzonitrile
CID 102816090
3-[(2-fluorophenyl)methyl-methylamino]benzonitrile
CID 47078108
2-(3-cyano-N-methylanilino)-5-fluorobenzonitrile
CID 63673765
3-[methyl(pyridin-4-yl)amino]benzonitrile
CID 62983134
4-(N,4-dimethylanilino)-3,5-difluorobenzonitrile
CID 81283762
3-[methyl(naphthalen-1-yl)amino]benzonitrile
CID 70645311
4-(bromomethyl)-2,6-difluoro-N-methyl-N-(3-methylphenyl)aniline
CID 107082587

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-difluoro-4-(hydroxymethyl)-N-methylanilino]benzonitrile?
The IUPAC name of 3-[2,6-difluoro-4-(hydroxymethyl)-N-methylanilino]benzonitrile (CID 63075668) is 3-[2,6-difluoro-4-(hydroxymethyl)-N-methylanilino]benzonitrile.
What is the SMILES notation for 3-[2,6-difluoro-4-(hydroxymethyl)-N-methylanilino]benzonitrile?
The canonical SMILES for 3-[2,6-difluoro-4-(hydroxymethyl)-N-methylanilino]benzonitrile is CN(c1cccc(C#N)c1)c1c(F)cc(CO)cc1F.
What is the InChIKey of 3-[2,6-difluoro-4-(hydroxymethyl)-N-methylanilino]benzonitrile?
The InChIKey is ZSTIZJAFHDGTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2O/c1-19(12-4-2-3-10(5-12)8-18)15-13(16)6-11(9-20)7-14(15)17/h2-7,20H,9H2,1H3.
What are the key properties of 3-[2,6-difluoro-4-(hydroxymethyl)-N-methylanilino]benzonitrile?
3-[2,6-difluoro-4-(hydroxymethyl)-N-methylanilino]benzonitrile has a molecular weight of 274.27 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-difluoro-4-(hydroxymethyl)-N-methylanilino]benzonitrile is sourced from PubChem (CID 63075668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).