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

C21H16Cl2F4N2O4 — CID 87129171

IUPACmethyl 2-chloropyridine-4-carboxylate;methyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylate;hydrochloride
SMILESCOC(=O)c1ccnc(-c2ccc(C(F)(F)F)cc2F)c1.COC(=O)c1ccnc(Cl)c1.Cl
InChIInChI=1S/C14H9F4NO2.C7H6ClNO2.ClH/c1-21-13(20)8-4-5-19-12(6-8)10-3-2-9(7-11(10)15)14(16,17)18;1-11-7(10)5-2-3-9-6(8)4-5;/h2-7H,1H3;2-4H,1H3;1H
InChIKeyAPZGLCRERXACTG-UHFFFAOYSA-N
MW507.27 g/mol
LogP5.64
Rot. Bonds3

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

methyl 2-chloropyridine-4-carboxylate;methyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylate;hydrochloride (PubChem CID 87129171) has the molecular formula C21H16Cl2F4N2O4 and a molecular weight of 507.27 g/mol. Its IUPAC name is methyl 2-chloropyridine-4-carboxylate;methyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-chloropyridine-4-carboxylate;methyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylate;hydrochloride
PubChem CID87129171
Molecular FormulaC21H16Cl2F4N2O4
Molecular Weight507.27 g/mol
Exact Mass506.04
IUPAC Namemethyl 2-chloropyridine-4-carboxylate;methyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylate;hydrochloride
SMILESCOC(=O)c1ccnc(-c2ccc(C(F)(F)F)cc2F)c1.COC(=O)c1ccnc(Cl)c1.Cl
InChIInChI=1S/C14H9F4NO2.C7H6ClNO2.ClH/c1-21-13(20)8-4-5-19-12(6-8)10-3-2-9(7-11(10)15)14(16,17)18;1-11-7(10)5-2-3-9-6(8)4-5;/h2-7H,1H3;2-4H,1H3;1H
InChIKeyAPZGLCRERXACTG-UHFFFAOYSA-N
XLogP5.64
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.27
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 2-chloropyridine-4-carboxylate;methyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloropyridine-4-carboxylate;methyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylate;hydrochloride?
The IUPAC name of methyl 2-chloropyridine-4-carboxylate;methyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylate;hydrochloride (CID 87129171) is methyl 2-chloropyridine-4-carboxylate;methyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-chloropyridine-4-carboxylate;methyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-chloropyridine-4-carboxylate;methyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylate;hydrochloride is COC(=O)c1ccnc(-c2ccc(C(F)(F)F)cc2F)c1.COC(=O)c1ccnc(Cl)c1.Cl.
What is the InChIKey of methyl 2-chloropyridine-4-carboxylate;methyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylate;hydrochloride?
The InChIKey is APZGLCRERXACTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4NO2.C7H6ClNO2.ClH/c1-21-13(20)8-4-5-19-12(6-8)10-3-2-9(7-11(10)15)14(16,17)18;1-11-7(10)5-2-3-9-6(8)4-5;/h2-7H,1H3;2-4H,1H3;1H.
What are the key properties of methyl 2-chloropyridine-4-carboxylate;methyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylate;hydrochloride?
methyl 2-chloropyridine-4-carboxylate;methyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylate;hydrochloride has a molecular weight of 507.27 g/mol, XLogP of 5.64, 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-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylate;hydrochloride is sourced from PubChem (CID 87129171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).