2-(6-chloro-2-pyridinyl)-2-(4-fluorophenyl)acetonitrile

C13H8ClFN2 — CID 56851825

IUPAC2-(6-chloro-2-pyridinyl)-2-(4-fluorophenyl)acetonitrile
SMILESN#CC(c1ccc(F)cc1)c1cccc(Cl)n1
InChIInChI=1S/C13H8ClFN2/c14-13-3-1-2-12(17-13)11(8-16)9-4-6-10(15)7-5-9/h1-7,11H
InChIKeyMTHMHHZAPZIWBE-UHFFFAOYSA-N
MW246.67 g/mol
LogP3.53
Rot. Bonds2

About 2-(6-chloro-2-pyridinyl)-2-(4-fluorophenyl)acetonitrile

2-(6-chloro-2-pyridinyl)-2-(4-fluorophenyl)acetonitrile (PubChem CID 56851825) has the molecular formula C13H8ClFN2 and a molecular weight of 246.67 g/mol. Its IUPAC name is 2-(6-chloro-2-pyridinyl)-2-(4-fluorophenyl)acetonitrile.

Molecular Properties

Compound Name2-(6-chloro-2-pyridinyl)-2-(4-fluorophenyl)acetonitrile
PubChem CID56851825
Molecular FormulaC13H8ClFN2
Molecular Weight246.67 g/mol
Exact Mass246.04
IUPAC Name2-(6-chloro-2-pyridinyl)-2-(4-fluorophenyl)acetonitrile
SMILESN#CC(c1ccc(F)cc1)c1cccc(Cl)n1
InChIInChI=1S/C13H8ClFN2/c14-13-3-1-2-12(17-13)11(8-16)9-4-6-10(15)7-5-9/h1-7,11H
InChIKeyMTHMHHZAPZIWBE-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
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-2-pyridinyl)-2-(4-fluorophenyl)acetonitrile?
The IUPAC name of 2-(6-chloro-2-pyridinyl)-2-(4-fluorophenyl)acetonitrile (CID 56851825) is 2-(6-chloro-2-pyridinyl)-2-(4-fluorophenyl)acetonitrile.
What is the SMILES notation for 2-(6-chloro-2-pyridinyl)-2-(4-fluorophenyl)acetonitrile?
The canonical SMILES for 2-(6-chloro-2-pyridinyl)-2-(4-fluorophenyl)acetonitrile is N#CC(c1ccc(F)cc1)c1cccc(Cl)n1.
What is the InChIKey of 2-(6-chloro-2-pyridinyl)-2-(4-fluorophenyl)acetonitrile?
The InChIKey is MTHMHHZAPZIWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN2/c14-13-3-1-2-12(17-13)11(8-16)9-4-6-10(15)7-5-9/h1-7,11H.
What are the key properties of 2-(6-chloro-2-pyridinyl)-2-(4-fluorophenyl)acetonitrile?
2-(6-chloro-2-pyridinyl)-2-(4-fluorophenyl)acetonitrile has a molecular weight of 246.67 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-pyridinyl)-2-(4-fluorophenyl)acetonitrile is sourced from PubChem (CID 56851825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).