methyl 2-chloropyridine-4-carboxylate;methyl 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylate

C21H14ClF5N2O4 — CID 87129250

IUPACmethyl 2-chloropyridine-4-carboxylate;methyl 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cc(F)c(C(F)(F)F)c(F)c2)c1.COC(=O)c1ccnc(Cl)c1
InChIInChI=1S/C14H8F5NO2.C7H6ClNO2/c1-22-13(21)7-2-3-20-11(6-7)8-4-9(15)12(10(16)5-8)14(17,18)19;1-11-7(10)5-2-3-9-6(8)4-5/h2-6H,1H3;2-4H,1H3
InChIKeyTVTZCGKTFWLZGB-UHFFFAOYSA-N
MW488.80 g/mol
LogP5.35
Rot. Bonds3

About methyl 2-chloropyridine-4-carboxylate;methyl 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylate

methyl 2-chloropyridine-4-carboxylate;methyl 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylate (PubChem CID 87129250) has the molecular formula C21H14ClF5N2O4 and a molecular weight of 488.80 g/mol. Its IUPAC name is methyl 2-chloropyridine-4-carboxylate;methyl 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloropyridine-4-carboxylate;methyl 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
PubChem CID87129250
Molecular FormulaC21H14ClF5N2O4
Molecular Weight488.80 g/mol
Exact Mass488.06
IUPAC Namemethyl 2-chloropyridine-4-carboxylate;methyl 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cc(F)c(C(F)(F)F)c(F)c2)c1.COC(=O)c1ccnc(Cl)c1
InChIInChI=1S/C14H8F5NO2.C7H6ClNO2/c1-22-13(21)7-2-3-20-11(6-7)8-4-9(15)12(10(16)5-8)14(17,18)19;1-11-7(10)5-2-3-9-6(8)4-5/h2-6H,1H3;2-4H,1H3
InChIKeyTVTZCGKTFWLZGB-UHFFFAOYSA-N
XLogP5.35
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.80
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-chloropyridine-4-carboxylate;methyl 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-chloropyridine-4-carboxylate;methyl 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylate (CID 87129250) is methyl 2-chloropyridine-4-carboxylate;methyl 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-chloropyridine-4-carboxylate;methyl 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-chloropyridine-4-carboxylate;methyl 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylate is COC(=O)c1ccnc(-c2cc(F)c(C(F)(F)F)c(F)c2)c1.COC(=O)c1ccnc(Cl)c1.
What is the InChIKey of methyl 2-chloropyridine-4-carboxylate;methyl 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylate?
The InChIKey is TVTZCGKTFWLZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F5NO2.C7H6ClNO2/c1-22-13(21)7-2-3-20-11(6-7)8-4-9(15)12(10(16)5-8)14(17,18)19;1-11-7(10)5-2-3-9-6(8)4-5/h2-6H,1H3;2-4H,1H3.
What are the key properties of methyl 2-chloropyridine-4-carboxylate;methyl 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylate?
methyl 2-chloropyridine-4-carboxylate;methyl 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylate has a molecular weight of 488.80 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloropyridine-4-carboxylate;methyl 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylate is sourced from PubChem (CID 87129250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).