2-(6-chloro-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]acetonitrile

C14H8ClF3N2 — CID 56604868

IUPAC2-(6-chloro-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CC(c1ccc(C(F)(F)F)cc1)c1cccc(Cl)n1
InChIInChI=1S/C14H8ClF3N2/c15-13-3-1-2-12(20-13)11(8-19)9-4-6-10(7-5-9)14(16,17)18/h1-7,11H
InChIKeyLVANPFUAGBLERF-UHFFFAOYSA-N
MW296.68 g/mol
LogP4.41
Rot. Bonds2

About 2-(6-chloro-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]acetonitrile

2-(6-chloro-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 56604868) has the molecular formula C14H8ClF3N2 and a molecular weight of 296.68 g/mol. Its IUPAC name is 2-(6-chloro-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-(6-chloro-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]acetonitrile
PubChem CID56604868
Molecular FormulaC14H8ClF3N2
Molecular Weight296.68 g/mol
Exact Mass296.03
IUPAC Name2-(6-chloro-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CC(c1ccc(C(F)(F)F)cc1)c1cccc(Cl)n1
InChIInChI=1S/C14H8ClF3N2/c15-13-3-1-2-12(20-13)11(8-19)9-4-6-10(7-5-9)14(16,17)18/h1-7,11H
InChIKeyLVANPFUAGBLERF-UHFFFAOYSA-N
XLogP4.41
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.68
LogP ≤ 54.41
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-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-(6-chloro-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]acetonitrile (CID 56604868) is 2-(6-chloro-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-(6-chloro-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-(6-chloro-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]acetonitrile is N#CC(c1ccc(C(F)(F)F)cc1)c1cccc(Cl)n1.
What is the InChIKey of 2-(6-chloro-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is LVANPFUAGBLERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3N2/c15-13-3-1-2-12(20-13)11(8-19)9-4-6-10(7-5-9)14(16,17)18/h1-7,11H.
What are the key properties of 2-(6-chloro-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]acetonitrile?
2-(6-chloro-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 296.68 g/mol, XLogP of 4.41, 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-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 56604868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).