3,5-difluoro-4-(N,3,5-trimethylanilino)benzonitrile

C16H14F2N2 — CID 81283403

IUPAC3,5-difluoro-4-(N,3,5-trimethylanilino)benzonitrile
SMILESCc1cc(C)cc(N(C)c2c(F)cc(C#N)cc2F)c1
InChIInChI=1S/C16H14F2N2/c1-10-4-11(2)6-13(5-10)20(3)16-14(17)7-12(9-19)8-15(16)18/h4-8H,1-3H3
InChIKeyICRHPWLJIUEROF-UHFFFAOYSA-N
MW272.30 g/mol
LogP4.22
Rot. Bonds2

About 3,5-difluoro-4-(N,3,5-trimethylanilino)benzonitrile

3,5-difluoro-4-(N,3,5-trimethylanilino)benzonitrile (PubChem CID 81283403) has the molecular formula C16H14F2N2 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3,5-difluoro-4-(N,3,5-trimethylanilino)benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-(N,3,5-trimethylanilino)benzonitrile
PubChem CID81283403
Molecular FormulaC16H14F2N2
Molecular Weight272.30 g/mol
Exact Mass272.11
IUPAC Name3,5-difluoro-4-(N,3,5-trimethylanilino)benzonitrile
SMILESCc1cc(C)cc(N(C)c2c(F)cc(C#N)cc2F)c1
InChIInChI=1S/C16H14F2N2/c1-10-4-11(2)6-13(5-10)20(3)16-14(17)7-12(9-19)8-15(16)18/h4-8H,1-3H3
InChIKeyICRHPWLJIUEROF-UHFFFAOYSA-N
XLogP4.22
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(N,4-dimethylanilino)-3,5-difluorobenzonitrile
CID 81283762
3,5-difluoro-4-(3-methoxy-N-methylanilino)benzonitrile
CID 81283190
3-fluoro-4-[(N,3,5-trimethylanilino)methyl]benzonitrile
CID 61036267
2-fluoro-6-(N,3,5-trimethylanilino)benzonitrile
CID 79513658
4-[4-(bromomethyl)-2,6-difluoro-N-methylanilino]benzonitrile
CID 107083026
N-(4-cyano-2,6-difluorophenyl)-N-methylacetamide
CID 173165394
4-[2-aminoethyl(methyl)amino]-3,5-difluorobenzonitrile
CID 81294307
5-(N,3,5-trimethylanilino)pyridine-2-carbonitrile
CID 115487645
3-[2,6-difluoro-4-(hydroxymethyl)-N-methylanilino]benzonitrile
CID 63075668
3-(3,5-dimethylphenoxy)-5-fluorobenzonitrile
CID 102817820
3,5-difluoro-4-(methoxymethyl)benzonitrile
CID 117279334
3-(dimethylamino)-4,5-difluorobenzonitrile
CID 115110886

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(N,3,5-trimethylanilino)benzonitrile?
The IUPAC name of 3,5-difluoro-4-(N,3,5-trimethylanilino)benzonitrile (CID 81283403) is 3,5-difluoro-4-(N,3,5-trimethylanilino)benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-(N,3,5-trimethylanilino)benzonitrile?
The canonical SMILES for 3,5-difluoro-4-(N,3,5-trimethylanilino)benzonitrile is Cc1cc(C)cc(N(C)c2c(F)cc(C#N)cc2F)c1.
What is the InChIKey of 3,5-difluoro-4-(N,3,5-trimethylanilino)benzonitrile?
The InChIKey is ICRHPWLJIUEROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2/c1-10-4-11(2)6-13(5-10)20(3)16-14(17)7-12(9-19)8-15(16)18/h4-8H,1-3H3.
What are the key properties of 3,5-difluoro-4-(N,3,5-trimethylanilino)benzonitrile?
3,5-difluoro-4-(N,3,5-trimethylanilino)benzonitrile has a molecular weight of 272.30 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(N,3,5-trimethylanilino)benzonitrile is sourced from PubChem (CID 81283403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).