methyl 5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate

C13H8ClF3N2O2 — CID 118008092

IUPACmethyl 5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C(F)(F)F)nc2)c(Cl)cn1
InChIInChI=1S/C13H8ClF3N2O2/c1-21-12(20)10-4-8(9(14)6-18-10)7-2-3-11(19-5-7)13(15,16)17/h2-6H,1H3
InChIKeyWTRVIUVNPGRPHH-UHFFFAOYSA-N
MW316.67 g/mol
LogP3.60
Rot. Bonds2

About methyl 5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate

methyl 5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate (PubChem CID 118008092) has the molecular formula C13H8ClF3N2O2 and a molecular weight of 316.67 g/mol. Its IUPAC name is methyl 5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate
PubChem CID118008092
Molecular FormulaC13H8ClF3N2O2
Molecular Weight316.67 g/mol
Exact Mass316.02
IUPAC Namemethyl 5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C(F)(F)F)nc2)c(Cl)cn1
InChIInChI=1S/C13H8ClF3N2O2/c1-21-12(20)10-4-8(9(14)6-18-10)7-2-3-11(19-5-7)13(15,16)17/h2-6H,1H3
InChIKeyWTRVIUVNPGRPHH-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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate (CID 118008092) is methyl 5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate is COC(=O)c1cc(-c2ccc(C(F)(F)F)nc2)c(Cl)cn1.
What is the InChIKey of methyl 5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate?
The InChIKey is WTRVIUVNPGRPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2O2/c1-21-12(20)10-4-8(9(14)6-18-10)7-2-3-11(19-5-7)13(15,16)17/h2-6H,1H3.
What are the key properties of methyl 5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate?
methyl 5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-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 5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate is sourced from PubChem (CID 118008092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).