2,2,2-trichloroethyl 4-phenyl-4H-pyridine-1-carboxylate

C14H12Cl3NO2 — CID 20741872

IUPAC2,2,2-trichloroethyl 4-phenyl-4H-pyridine-1-carboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)N1C=CC(c2ccccc2)C=C1
InChIInChI=1S/C14H12Cl3NO2/c15-14(16,17)10-20-13(19)18-8-6-12(7-9-18)11-4-2-1-3-5-11/h1-9,12H,10H2
InChIKeyLBPYSSCHWDXAFJ-UHFFFAOYSA-N
MW332.61 g/mol
LogP4.62
Rot. Bonds2

About 2,2,2-trichloroethyl 4-phenyl-4H-pyridine-1-carboxylate

2,2,2-trichloroethyl 4-phenyl-4H-pyridine-1-carboxylate (PubChem CID 20741872) has the molecular formula C14H12Cl3NO2 and a molecular weight of 332.61 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 4-phenyl-4H-pyridine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 4-phenyl-4H-pyridine-1-carboxylate
PubChem CID20741872
Molecular FormulaC14H12Cl3NO2
Molecular Weight332.61 g/mol
Exact Mass330.99
IUPAC Name2,2,2-trichloroethyl 4-phenyl-4H-pyridine-1-carboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)N1C=CC(c2ccccc2)C=C1
InChIInChI=1S/C14H12Cl3NO2/c15-14(16,17)10-20-13(19)18-8-6-12(7-9-18)11-4-2-1-3-5-11/h1-9,12H,10H2
InChIKeyLBPYSSCHWDXAFJ-UHFFFAOYSA-N
XLogP4.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.61
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 4-phenyl-4H-pyridine-1-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl 4-phenyl-4H-pyridine-1-carboxylate (CID 20741872) is 2,2,2-trichloroethyl 4-phenyl-4H-pyridine-1-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl 4-phenyl-4H-pyridine-1-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl 4-phenyl-4H-pyridine-1-carboxylate is O=C(OCC(Cl)(Cl)Cl)N1C=CC(c2ccccc2)C=C1.
What is the InChIKey of 2,2,2-trichloroethyl 4-phenyl-4H-pyridine-1-carboxylate?
The InChIKey is LBPYSSCHWDXAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl3NO2/c15-14(16,17)10-20-13(19)18-8-6-12(7-9-18)11-4-2-1-3-5-11/h1-9,12H,10H2.
What are the key properties of 2,2,2-trichloroethyl 4-phenyl-4H-pyridine-1-carboxylate?
2,2,2-trichloroethyl 4-phenyl-4H-pyridine-1-carboxylate has a molecular weight of 332.61 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 4-phenyl-4H-pyridine-1-carboxylate is sourced from PubChem (CID 20741872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).