methyl 2-chloropyridine-4-carboxylate;methyl 2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxylate;hydrochloride

C20H16Cl2F3N3O4 — CID 87129249

IUPACmethyl 2-chloropyridine-4-carboxylate;methyl 2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxylate;hydrochloride
SMILESCOC(=O)c1ccnc(-c2ccc(C(F)(F)F)nc2)c1.COC(=O)c1ccnc(Cl)c1.Cl
InChIInChI=1S/C13H9F3N2O2.C7H6ClNO2.ClH/c1-20-12(19)8-4-5-17-10(6-8)9-2-3-11(18-7-9)13(14,15)16;1-11-7(10)5-2-3-9-6(8)4-5;/h2-7H,1H3;2-4H,1H3;1H
InChIKeyYEJOCXLOKYEGQY-UHFFFAOYSA-N
MW490.27 g/mol
LogP4.89
Rot. Bonds3

About methyl 2-chloropyridine-4-carboxylate;methyl 2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxylate;hydrochloride

methyl 2-chloropyridine-4-carboxylate;methyl 2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxylate;hydrochloride (PubChem CID 87129249) has the molecular formula C20H16Cl2F3N3O4 and a molecular weight of 490.27 g/mol. Its IUPAC name is methyl 2-chloropyridine-4-carboxylate;methyl 2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-chloropyridine-4-carboxylate;methyl 2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxylate;hydrochloride
PubChem CID87129249
Molecular FormulaC20H16Cl2F3N3O4
Molecular Weight490.27 g/mol
Exact Mass489.05
IUPAC Namemethyl 2-chloropyridine-4-carboxylate;methyl 2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxylate;hydrochloride
SMILESCOC(=O)c1ccnc(-c2ccc(C(F)(F)F)nc2)c1.COC(=O)c1ccnc(Cl)c1.Cl
InChIInChI=1S/C13H9F3N2O2.C7H6ClNO2.ClH/c1-20-12(19)8-4-5-17-10(6-8)9-2-3-11(18-7-9)13(14,15)16;1-11-7(10)5-2-3-9-6(8)4-5;/h2-7H,1H3;2-4H,1H3;1H
InChIKeyYEJOCXLOKYEGQY-UHFFFAOYSA-N
XLogP4.89
TPSA91.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.27
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxylate;hydrochloride?
The IUPAC name of methyl 2-chloropyridine-4-carboxylate;methyl 2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxylate;hydrochloride (CID 87129249) is methyl 2-chloropyridine-4-carboxylate;methyl 2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-chloropyridine-4-carboxylate;methyl 2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-chloropyridine-4-carboxylate;methyl 2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxylate;hydrochloride is COC(=O)c1ccnc(-c2ccc(C(F)(F)F)nc2)c1.COC(=O)c1ccnc(Cl)c1.Cl.
What is the InChIKey of methyl 2-chloropyridine-4-carboxylate;methyl 2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxylate;hydrochloride?
The InChIKey is YEJOCXLOKYEGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O2.C7H6ClNO2.ClH/c1-20-12(19)8-4-5-17-10(6-8)9-2-3-11(18-7-9)13(14,15)16;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-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxylate;hydrochloride?
methyl 2-chloropyridine-4-carboxylate;methyl 2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxylate;hydrochloride has a molecular weight of 490.27 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloropyridine-4-carboxylate;methyl 2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxylate;hydrochloride is sourced from PubChem (CID 87129249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).