methyl 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate

C13H8ClF3N2O2 — CID 118008281

IUPACmethyl 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Cl)cc1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C13H8ClF3N2O2/c1-21-12(20)9-6-19-11(14)4-8(9)7-2-3-10(18-5-7)13(15,16)17/h2-6H,1H3
InChIKeyYAKGTTKJXYXPKP-UHFFFAOYSA-N
MW316.67 g/mol
LogP3.60
Rot. Bonds2

About methyl 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate

methyl 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 118008281) has the molecular formula C13H8ClF3N2O2 and a molecular weight of 316.67 g/mol. Its IUPAC name is methyl 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
PubChem CID118008281
Molecular FormulaC13H8ClF3N2O2
Molecular Weight316.67 g/mol
Exact Mass316.02
IUPAC Namemethyl 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Cl)cc1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C13H8ClF3N2O2/c1-21-12(20)9-6-19-11(14)4-8(9)7-2-3-10(18-5-7)13(15,16)17/h2-6H,1H3
InChIKeyYAKGTTKJXYXPKP-UHFFFAOYSA-N
XLogP3.60
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.67
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate (CID 118008281) is methyl 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate is COC(=O)c1cnc(Cl)cc1-c1ccc(C(F)(F)F)nc1.
What is the InChIKey of methyl 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
The InChIKey is YAKGTTKJXYXPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2O2/c1-21-12(20)9-6-19-11(14)4-8(9)7-2-3-10(18-5-7)13(15,16)17/h2-6H,1H3.
What are the key properties of methyl 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
methyl 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 316.67 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 118008281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).