3-(2,4-difluoro-3-pyridinyl)benzonitrile

C12H6F2N2 — CID 68537562

IUPAC3-(2,4-difluoro-3-pyridinyl)benzonitrile
SMILESN#Cc1cccc(-c2c(F)ccnc2F)c1
InChIInChI=1S/C12H6F2N2/c13-10-4-5-16-12(14)11(10)9-3-1-2-8(6-9)7-15/h1-6H
InChIKeyZLVUJHNORIAWOS-UHFFFAOYSA-N
MW216.19 g/mol
LogP2.90
Rot. Bonds1

About 3-(2,4-difluoro-3-pyridinyl)benzonitrile

3-(2,4-difluoro-3-pyridinyl)benzonitrile (PubChem CID 68537562) has the molecular formula C12H6F2N2 and a molecular weight of 216.19 g/mol. Its IUPAC name is 3-(2,4-difluoro-3-pyridinyl)benzonitrile.

Molecular Properties

Compound Name3-(2,4-difluoro-3-pyridinyl)benzonitrile
PubChem CID68537562
Molecular FormulaC12H6F2N2
Molecular Weight216.19 g/mol
Exact Mass216.05
IUPAC Name3-(2,4-difluoro-3-pyridinyl)benzonitrile
SMILESN#Cc1cccc(-c2c(F)ccnc2F)c1
InChIInChI=1S/C12H6F2N2/c13-10-4-5-16-12(14)11(10)9-3-1-2-8(6-9)7-15/h1-6H
InChIKeyZLVUJHNORIAWOS-UHFFFAOYSA-N
XLogP2.90
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluoro-3-pyridinyl)benzonitrile?
The IUPAC name of 3-(2,4-difluoro-3-pyridinyl)benzonitrile (CID 68537562) is 3-(2,4-difluoro-3-pyridinyl)benzonitrile.
What is the SMILES notation for 3-(2,4-difluoro-3-pyridinyl)benzonitrile?
The canonical SMILES for 3-(2,4-difluoro-3-pyridinyl)benzonitrile is N#Cc1cccc(-c2c(F)ccnc2F)c1.
What is the InChIKey of 3-(2,4-difluoro-3-pyridinyl)benzonitrile?
The InChIKey is ZLVUJHNORIAWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F2N2/c13-10-4-5-16-12(14)11(10)9-3-1-2-8(6-9)7-15/h1-6H.
What are the key properties of 3-(2,4-difluoro-3-pyridinyl)benzonitrile?
3-(2,4-difluoro-3-pyridinyl)benzonitrile has a molecular weight of 216.19 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluoro-3-pyridinyl)benzonitrile is sourced from PubChem (CID 68537562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).