3-(3,5-difluoro-4-methylphenyl)benzonitrile

C14H9F2N — CID 158541554

IUPAC3-(3,5-difluoro-4-methylphenyl)benzonitrile
SMILESCc1c(F)cc(-c2cccc(C#N)c2)cc1F
InChIInChI=1S/C14H9F2N/c1-9-13(15)6-12(7-14(9)16)11-4-2-3-10(5-11)8-17/h2-7H,1H3
InChIKeyLTXRRLZTDQROKY-UHFFFAOYSA-N
MW229.23 g/mol
LogP3.81
Rot. Bonds1

About 3-(3,5-difluoro-4-methylphenyl)benzonitrile

3-(3,5-difluoro-4-methylphenyl)benzonitrile (PubChem CID 158541554) has the molecular formula C14H9F2N and a molecular weight of 229.23 g/mol. Its IUPAC name is 3-(3,5-difluoro-4-methylphenyl)benzonitrile.

Molecular Properties

Compound Name3-(3,5-difluoro-4-methylphenyl)benzonitrile
PubChem CID158541554
Molecular FormulaC14H9F2N
Molecular Weight229.23 g/mol
Exact Mass229.07
IUPAC Name3-(3,5-difluoro-4-methylphenyl)benzonitrile
SMILESCc1c(F)cc(-c2cccc(C#N)c2)cc1F
InChIInChI=1S/C14H9F2N/c1-9-13(15)6-12(7-14(9)16)11-4-2-3-10(5-11)8-17/h2-7H,1H3
InChIKeyLTXRRLZTDQROKY-UHFFFAOYSA-N
XLogP3.81
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoro-4-methylphenyl)benzonitrile?
The IUPAC name of 3-(3,5-difluoro-4-methylphenyl)benzonitrile (CID 158541554) is 3-(3,5-difluoro-4-methylphenyl)benzonitrile.
What is the SMILES notation for 3-(3,5-difluoro-4-methylphenyl)benzonitrile?
The canonical SMILES for 3-(3,5-difluoro-4-methylphenyl)benzonitrile is Cc1c(F)cc(-c2cccc(C#N)c2)cc1F.
What is the InChIKey of 3-(3,5-difluoro-4-methylphenyl)benzonitrile?
The InChIKey is LTXRRLZTDQROKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2N/c1-9-13(15)6-12(7-14(9)16)11-4-2-3-10(5-11)8-17/h2-7H,1H3.
What are the key properties of 3-(3,5-difluoro-4-methylphenyl)benzonitrile?
3-(3,5-difluoro-4-methylphenyl)benzonitrile has a molecular weight of 229.23 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluoro-4-methylphenyl)benzonitrile is sourced from PubChem (CID 158541554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).