(2-chloro-6-fluorophenyl)methyl 5,6-dichloropyridine-3-carboxylate

C13H7Cl3FNO2 — CID 2457883

IUPAC(2-chloro-6-fluorophenyl)methyl 5,6-dichloropyridine-3-carboxylate
SMILESO=C(OCc1c(F)cccc1Cl)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C13H7Cl3FNO2/c14-9-2-1-3-11(17)8(9)6-20-13(19)7-4-10(15)12(16)18-5-7/h1-5H,6H2
InChIKeyKONZSHGHNPCRQT-UHFFFAOYSA-N
MW334.56 g/mol
LogP4.54
Rot. Bonds3

About (2-chloro-6-fluorophenyl)methyl 5,6-dichloropyridine-3-carboxylate

(2-chloro-6-fluorophenyl)methyl 5,6-dichloropyridine-3-carboxylate (PubChem CID 2457883) has the molecular formula C13H7Cl3FNO2 and a molecular weight of 334.56 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 5,6-dichloropyridine-3-carboxylate
PubChem CID2457883
Molecular FormulaC13H7Cl3FNO2
Molecular Weight334.56 g/mol
Exact Mass332.95
IUPAC Name(2-chloro-6-fluorophenyl)methyl 5,6-dichloropyridine-3-carboxylate
SMILESO=C(OCc1c(F)cccc1Cl)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C13H7Cl3FNO2/c14-9-2-1-3-11(17)8(9)6-20-13(19)7-4-10(15)12(16)18-5-7/h1-5H,6H2
InChIKeyKONZSHGHNPCRQT-UHFFFAOYSA-N
XLogP4.54
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.56
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2-chloro-6-fluorophenyl)methyl 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 5,6-dichloropyridine-3-carboxylate (CID 2457883) is (2-chloro-6-fluorophenyl)methyl 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 5,6-dichloropyridine-3-carboxylate is O=C(OCc1c(F)cccc1Cl)c1cnc(Cl)c(Cl)c1.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 5,6-dichloropyridine-3-carboxylate?
The InChIKey is KONZSHGHNPCRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl3FNO2/c14-9-2-1-3-11(17)8(9)6-20-13(19)7-4-10(15)12(16)18-5-7/h1-5H,6H2.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 5,6-dichloropyridine-3-carboxylate?
(2-chloro-6-fluorophenyl)methyl 5,6-dichloropyridine-3-carboxylate has a molecular weight of 334.56 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 2457883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).