2-[6-chloro-3-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]acetonitrile

C14H8ClF3N2O — CID 133094133

IUPAC2-[6-chloro-3-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]acetonitrile
SMILESN#CCc1nc(Cl)ccc1-c1ccccc1OC(F)(F)F
InChIInChI=1S/C14H8ClF3N2O/c15-13-6-5-9(11(20-13)7-8-19)10-3-1-2-4-12(10)21-14(16,17)18/h1-6H,7H2
InChIKeyZWUPCQWNLKBHPG-UHFFFAOYSA-N
MW312.68 g/mol
LogP4.37
Rot. Bonds3

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

2-[6-chloro-3-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]acetonitrile (PubChem CID 133094133) has the molecular formula C14H8ClF3N2O and a molecular weight of 312.68 g/mol. Its IUPAC name is 2-[6-chloro-3-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[6-chloro-3-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]acetonitrile
PubChem CID133094133
Molecular FormulaC14H8ClF3N2O
Molecular Weight312.68 g/mol
Exact Mass312.03
IUPAC Name2-[6-chloro-3-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]acetonitrile
SMILESN#CCc1nc(Cl)ccc1-c1ccccc1OC(F)(F)F
InChIInChI=1S/C14H8ClF3N2O/c15-13-6-5-9(11(20-13)7-8-19)10-3-1-2-4-12(10)21-14(16,17)18/h1-6H,7H2
InChIKeyZWUPCQWNLKBHPG-UHFFFAOYSA-N
XLogP4.37
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.68
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]acetonitrile?
The IUPAC name of 2-[6-chloro-3-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]acetonitrile (CID 133094133) is 2-[6-chloro-3-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[6-chloro-3-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-[6-chloro-3-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]acetonitrile is N#CCc1nc(Cl)ccc1-c1ccccc1OC(F)(F)F.
What is the InChIKey of 2-[6-chloro-3-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]acetonitrile?
The InChIKey is ZWUPCQWNLKBHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3N2O/c15-13-6-5-9(11(20-13)7-8-19)10-3-1-2-4-12(10)21-14(16,17)18/h1-6H,7H2.
What are the key properties of 2-[6-chloro-3-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]acetonitrile?
2-[6-chloro-3-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]acetonitrile has a molecular weight of 312.68 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]acetonitrile is sourced from PubChem (CID 133094133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).