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

C22H18ClF3N2O4 — CID 87129212

IUPACmethyl 2-chloropyridine-4-carboxylate;methyl 2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Cc2cccc(C(F)(F)F)c2)c1.COC(=O)c1ccnc(Cl)c1
InChIInChI=1S/C15H12F3NO2.C7H6ClNO2/c1-21-14(20)11-5-6-19-13(9-11)8-10-3-2-4-12(7-10)15(16,17)18;1-11-7(10)5-2-3-9-6(8)4-5/h2-7,9H,8H2,1H3;2-4H,1H3
InChIKeyONOHJQWVZYOHEK-UHFFFAOYSA-N
MW466.84 g/mol
LogP5.00
Rot. Bonds4

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

methyl 2-chloropyridine-4-carboxylate;methyl 2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxylate (PubChem CID 87129212) has the molecular formula C22H18ClF3N2O4 and a molecular weight of 466.84 g/mol. Its IUPAC name is methyl 2-chloropyridine-4-carboxylate;methyl 2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloropyridine-4-carboxylate;methyl 2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxylate
PubChem CID87129212
Molecular FormulaC22H18ClF3N2O4
Molecular Weight466.84 g/mol
Exact Mass466.09
IUPAC Namemethyl 2-chloropyridine-4-carboxylate;methyl 2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Cc2cccc(C(F)(F)F)c2)c1.COC(=O)c1ccnc(Cl)c1
InChIInChI=1S/C15H12F3NO2.C7H6ClNO2/c1-21-14(20)11-5-6-19-13(9-11)8-10-3-2-4-12(7-10)15(16,17)18;1-11-7(10)5-2-3-9-6(8)4-5/h2-7,9H,8H2,1H3;2-4H,1H3
InChIKeyONOHJQWVZYOHEK-UHFFFAOYSA-N
XLogP5.00
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.84
LogP ≤ 55.00
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-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-chloropyridine-4-carboxylate;methyl 2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxylate (CID 87129212) is methyl 2-chloropyridine-4-carboxylate;methyl 2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-chloropyridine-4-carboxylate;methyl 2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-chloropyridine-4-carboxylate;methyl 2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxylate is COC(=O)c1ccnc(Cc2cccc(C(F)(F)F)c2)c1.COC(=O)c1ccnc(Cl)c1.
What is the InChIKey of methyl 2-chloropyridine-4-carboxylate;methyl 2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxylate?
The InChIKey is ONOHJQWVZYOHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2.C7H6ClNO2/c1-21-14(20)11-5-6-19-13(9-11)8-10-3-2-4-12(7-10)15(16,17)18;1-11-7(10)5-2-3-9-6(8)4-5/h2-7,9H,8H2,1H3;2-4H,1H3.
What are the key properties of methyl 2-chloropyridine-4-carboxylate;methyl 2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxylate?
methyl 2-chloropyridine-4-carboxylate;methyl 2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxylate has a molecular weight of 466.84 g/mol, XLogP of 5.00, 4 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-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 87129212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).