2-[6-chloro-3-(3-fluorophenyl)-2-pyridinyl]acetonitrile

C13H8ClFN2 — CID 131870588

IUPAC2-[6-chloro-3-(3-fluorophenyl)-2-pyridinyl]acetonitrile
SMILESN#CCc1nc(Cl)ccc1-c1cccc(F)c1
InChIInChI=1S/C13H8ClFN2/c14-13-5-4-11(12(17-13)6-7-16)9-2-1-3-10(15)8-9/h1-5,8H,6H2
InChIKeyCXBVVRVOEYZVAF-UHFFFAOYSA-N
MW246.67 g/mol
LogP3.61
Rot. Bonds2

About 2-[6-chloro-3-(3-fluorophenyl)-2-pyridinyl]acetonitrile

2-[6-chloro-3-(3-fluorophenyl)-2-pyridinyl]acetonitrile (PubChem CID 131870588) has the molecular formula C13H8ClFN2 and a molecular weight of 246.67 g/mol. Its IUPAC name is 2-[6-chloro-3-(3-fluorophenyl)-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[6-chloro-3-(3-fluorophenyl)-2-pyridinyl]acetonitrile
PubChem CID131870588
Molecular FormulaC13H8ClFN2
Molecular Weight246.67 g/mol
Exact Mass246.04
IUPAC Name2-[6-chloro-3-(3-fluorophenyl)-2-pyridinyl]acetonitrile
SMILESN#CCc1nc(Cl)ccc1-c1cccc(F)c1
InChIInChI=1S/C13H8ClFN2/c14-13-5-4-11(12(17-13)6-7-16)9-2-1-3-10(15)8-9/h1-5,8H,6H2
InChIKeyCXBVVRVOEYZVAF-UHFFFAOYSA-N
XLogP3.61
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.67
LogP ≤ 53.61
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 2-[6-chloro-3-(3-fluorophenyl)-2-pyridinyl]acetonitrile?
The IUPAC name of 2-[6-chloro-3-(3-fluorophenyl)-2-pyridinyl]acetonitrile (CID 131870588) is 2-[6-chloro-3-(3-fluorophenyl)-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[6-chloro-3-(3-fluorophenyl)-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-[6-chloro-3-(3-fluorophenyl)-2-pyridinyl]acetonitrile is N#CCc1nc(Cl)ccc1-c1cccc(F)c1.
What is the InChIKey of 2-[6-chloro-3-(3-fluorophenyl)-2-pyridinyl]acetonitrile?
The InChIKey is CXBVVRVOEYZVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN2/c14-13-5-4-11(12(17-13)6-7-16)9-2-1-3-10(15)8-9/h1-5,8H,6H2.
What are the key properties of 2-[6-chloro-3-(3-fluorophenyl)-2-pyridinyl]acetonitrile?
2-[6-chloro-3-(3-fluorophenyl)-2-pyridinyl]acetonitrile has a molecular weight of 246.67 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-(3-fluorophenyl)-2-pyridinyl]acetonitrile is sourced from PubChem (CID 131870588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).