3,5-difluoro-4-(3-methoxy-N-methylanilino)benzonitrile

C15H12F2N2O — CID 81283190

IUPAC3,5-difluoro-4-(3-methoxy-N-methylanilino)benzonitrile
SMILESCOc1cccc(N(C)c2c(F)cc(C#N)cc2F)c1
InChIInChI=1S/C15H12F2N2O/c1-19(11-4-3-5-12(8-11)20-2)15-13(16)6-10(9-18)7-14(15)17/h3-8H,1-2H3
InChIKeyWMDAVBVVUMPXGT-UHFFFAOYSA-N
MW274.27 g/mol
LogP3.61
Rot. Bonds3

About 3,5-difluoro-4-(3-methoxy-N-methylanilino)benzonitrile

3,5-difluoro-4-(3-methoxy-N-methylanilino)benzonitrile (PubChem CID 81283190) has the molecular formula C15H12F2N2O and a molecular weight of 274.27 g/mol. Its IUPAC name is 3,5-difluoro-4-(3-methoxy-N-methylanilino)benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-(3-methoxy-N-methylanilino)benzonitrile
PubChem CID81283190
Molecular FormulaC15H12F2N2O
Molecular Weight274.27 g/mol
Exact Mass274.09
IUPAC Name3,5-difluoro-4-(3-methoxy-N-methylanilino)benzonitrile
SMILESCOc1cccc(N(C)c2c(F)cc(C#N)cc2F)c1
InChIInChI=1S/C15H12F2N2O/c1-19(11-4-3-5-12(8-11)20-2)15-13(16)6-10(9-18)7-14(15)17/h3-8H,1-2H3
InChIKeyWMDAVBVVUMPXGT-UHFFFAOYSA-N
XLogP3.61
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(N,4-dimethylanilino)-3,5-difluorobenzonitrile
CID 81283762
3-[2,6-difluoro-4-(hydroxymethyl)-N-methylanilino]benzonitrile
CID 63075668
3,5-difluoro-4-(N,3,5-trimethylanilino)benzonitrile
CID 81283403
4-(3-methoxy-N-methylanilino)pyridine-2-carbonitrile
CID 62935538
6-(3-methoxy-N-methylanilino)pyrimidine-4-carbonitrile
CID 115142866
2-(3-methoxy-N-methylanilino)pyridine-3-carbonitrile
CID 62002258
3-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]benzonitrile
CID 102876736
3-methoxy-N,N-disilylaniline
CID 149149494
3-[3-(dimethylamino)phenoxy]-5-fluorobenzonitrile
CID 102818047
chloro-(3-methoxyphenyl)cyanamide
CID 154075704
4-(3-methoxyphenoxy)benzonitrile
CID 15643687
3-[N-(2-cyanoethyl)-3-methoxyanilino]propanenitrile
CID 4243106

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(3-methoxy-N-methylanilino)benzonitrile?
The IUPAC name of 3,5-difluoro-4-(3-methoxy-N-methylanilino)benzonitrile (CID 81283190) is 3,5-difluoro-4-(3-methoxy-N-methylanilino)benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-(3-methoxy-N-methylanilino)benzonitrile?
The canonical SMILES for 3,5-difluoro-4-(3-methoxy-N-methylanilino)benzonitrile is COc1cccc(N(C)c2c(F)cc(C#N)cc2F)c1.
What is the InChIKey of 3,5-difluoro-4-(3-methoxy-N-methylanilino)benzonitrile?
The InChIKey is WMDAVBVVUMPXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2O/c1-19(11-4-3-5-12(8-11)20-2)15-13(16)6-10(9-18)7-14(15)17/h3-8H,1-2H3.
What are the key properties of 3,5-difluoro-4-(3-methoxy-N-methylanilino)benzonitrile?
3,5-difluoro-4-(3-methoxy-N-methylanilino)benzonitrile has a molecular weight of 274.27 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(3-methoxy-N-methylanilino)benzonitrile is sourced from PubChem (CID 81283190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).