methyl 4-chloro-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate

C21H14Cl3F3N2O4 — CID 160849225

IUPACmethyl 4-chloro-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)cc1Cl.COC(=O)c1cnc(Cl)cc1Cl
InChIInChI=1S/C14H9ClF3NO2.C7H5Cl2NO2/c1-21-13(20)10-7-19-12(6-11(10)15)8-2-4-9(5-3-8)14(16,17)18;1-12-7(11)4-3-10-6(9)2-5(4)8/h2-7H,1H3;2-3H,1H3
InChIKeySJARIIFNWUWOQB-UHFFFAOYSA-N
MW521.71 g/mol
LogP6.38
Rot. Bonds3

About methyl 4-chloro-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate

methyl 4-chloro-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate (PubChem CID 160849225) has the molecular formula C21H14Cl3F3N2O4 and a molecular weight of 521.71 g/mol. Its IUPAC name is methyl 4-chloro-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate
PubChem CID160849225
Molecular FormulaC21H14Cl3F3N2O4
Molecular Weight521.71 g/mol
Exact Mass520.00
IUPAC Namemethyl 4-chloro-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)cc1Cl.COC(=O)c1cnc(Cl)cc1Cl
InChIInChI=1S/C14H9ClF3NO2.C7H5Cl2NO2/c1-21-13(20)10-7-19-12(6-11(10)15)8-2-4-9(5-3-8)14(16,17)18;1-12-7(11)4-3-10-6(9)2-5(4)8/h2-7H,1H3;2-3H,1H3
InChIKeySJARIIFNWUWOQB-UHFFFAOYSA-N
XLogP6.38
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.71
LogP ≤ 56.38
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 4-chloro-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate?
The IUPAC name of methyl 4-chloro-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate (CID 160849225) is methyl 4-chloro-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for methyl 4-chloro-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate?
The canonical SMILES for methyl 4-chloro-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate is COC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)cc1Cl.COC(=O)c1cnc(Cl)cc1Cl.
What is the InChIKey of methyl 4-chloro-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate?
The InChIKey is SJARIIFNWUWOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3NO2.C7H5Cl2NO2/c1-21-13(20)10-7-19-12(6-11(10)15)8-2-4-9(5-3-8)14(16,17)18;1-12-7(11)4-3-10-6(9)2-5(4)8/h2-7H,1H3;2-3H,1H3.
What are the key properties of methyl 4-chloro-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate?
methyl 4-chloro-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate has a molecular weight of 521.71 g/mol, XLogP of 6.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 160849225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).