2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzonitrile

C20H12F3N — CID 90211912

IUPAC2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzonitrile
SMILESCc1ccc(-c2ccc(-c3cc(F)c(C#N)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C20H12F3N/c1-12-2-4-13(5-3-12)14-6-7-16(18(21)8-14)15-9-19(22)17(11-24)20(23)10-15/h2-10H,1H3
InChIKeyIYJSBOKJLODILV-UHFFFAOYSA-N
MW323.32 g/mol
LogP5.62
Rot. Bonds2

About 2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzonitrile

2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzonitrile (PubChem CID 90211912) has the molecular formula C20H12F3N and a molecular weight of 323.32 g/mol. Its IUPAC name is 2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzonitrile
PubChem CID90211912
Molecular FormulaC20H12F3N
Molecular Weight323.32 g/mol
Exact Mass323.09
IUPAC Name2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzonitrile
SMILESCc1ccc(-c2ccc(-c3cc(F)c(C#N)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C20H12F3N/c1-12-2-4-13(5-3-12)14-6-7-16(18(21)8-14)15-9-19(22)17(11-24)20(23)10-15/h2-10H,1H3
InChIKeyIYJSBOKJLODILV-UHFFFAOYSA-N
XLogP5.62
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.32
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzonitrile?
The IUPAC name of 2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzonitrile (CID 90211912) is 2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzonitrile.
What is the SMILES notation for 2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzonitrile?
The canonical SMILES for 2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzonitrile is Cc1ccc(-c2ccc(-c3cc(F)c(C#N)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzonitrile?
The InChIKey is IYJSBOKJLODILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N/c1-12-2-4-13(5-3-12)14-6-7-16(18(21)8-14)15-9-19(22)17(11-24)20(23)10-15/h2-10H,1H3.
What are the key properties of 2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzonitrile?
2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzonitrile has a molecular weight of 323.32 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzonitrile is sourced from PubChem (CID 90211912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).