methyl 3-(3,4,5-trichlorophenyl)-6-(trifluoromethyl)pyridine-2-carboxylate

C14H7Cl3F3NO2 — CID 134636767

IUPACmethyl 3-(3,4,5-trichlorophenyl)-6-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(C(F)(F)F)ccc1-c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C14H7Cl3F3NO2/c1-23-13(22)12-7(2-3-10(21-12)14(18,19)20)6-4-8(15)11(17)9(16)5-6/h2-5H,1H3
InChIKeyKARYKBWVMRETQB-UHFFFAOYSA-N
MW384.57 g/mol
LogP5.51
Rot. Bonds2

About methyl 3-(3,4,5-trichlorophenyl)-6-(trifluoromethyl)pyridine-2-carboxylate

methyl 3-(3,4,5-trichlorophenyl)-6-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 134636767) has the molecular formula C14H7Cl3F3NO2 and a molecular weight of 384.57 g/mol. Its IUPAC name is methyl 3-(3,4,5-trichlorophenyl)-6-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3,4,5-trichlorophenyl)-6-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID134636767
Molecular FormulaC14H7Cl3F3NO2
Molecular Weight384.57 g/mol
Exact Mass382.95
IUPAC Namemethyl 3-(3,4,5-trichlorophenyl)-6-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(C(F)(F)F)ccc1-c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C14H7Cl3F3NO2/c1-23-13(22)12-7(2-3-10(21-12)14(18,19)20)6-4-8(15)11(17)9(16)5-6/h2-5H,1H3
InChIKeyKARYKBWVMRETQB-UHFFFAOYSA-N
XLogP5.51
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.57
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-pyridin-4-yl-6-(trifluoromethyl)pyridine-2-carboxylate
CID 46317652
methyl 6-chloro-3-(3,4-dichlorophenyl)pyridine-2-carboxylate
CID 133088044
methyl 3-amino-6-(trifluoromethyl)pyridine-2-carboxylate
CID 53417431
methyl 3-fluoro-6-(3,4,5-trichlorophenyl)pyridine-2-carboxylate
CID 134636658
methyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 46311111
2-(3,4,5-trichlorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 118802662
methyl 3-chloro-6-[4-chloro-6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate
CID 142574432
methyl 6-fluoro-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 133089907
methyl 2-(2-methylpropanoyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 166454638
methyl 3-fluoro-5-(3,4,5-trichlorophenyl)pyridine-2-carboxylate
CID 134636624
3-fluoro-2-(3,4,5-trichlorophenyl)-6-(trifluoromethyl)pyridine
CID 134636331
methyl 3-chloro-6-[2-chloro-4-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxylate
CID 142574271

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4,5-trichlorophenyl)-6-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 3-(3,4,5-trichlorophenyl)-6-(trifluoromethyl)pyridine-2-carboxylate (CID 134636767) is methyl 3-(3,4,5-trichlorophenyl)-6-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-(3,4,5-trichlorophenyl)-6-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 3-(3,4,5-trichlorophenyl)-6-(trifluoromethyl)pyridine-2-carboxylate is COC(=O)c1nc(C(F)(F)F)ccc1-c1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of methyl 3-(3,4,5-trichlorophenyl)-6-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is KARYKBWVMRETQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl3F3NO2/c1-23-13(22)12-7(2-3-10(21-12)14(18,19)20)6-4-8(15)11(17)9(16)5-6/h2-5H,1H3.
What are the key properties of methyl 3-(3,4,5-trichlorophenyl)-6-(trifluoromethyl)pyridine-2-carboxylate?
methyl 3-(3,4,5-trichlorophenyl)-6-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 384.57 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4,5-trichlorophenyl)-6-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 134636767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).