(2,3,4,5,6-pentafluorophenyl)methyl 3,6-dichloropyridine-2-carboxylate

C13H4Cl2F5NO2 — CID 91747684

IUPAC(2,3,4,5,6-pentafluorophenyl)methyl 3,6-dichloropyridine-2-carboxylate
SMILESO=C(OCc1c(F)c(F)c(F)c(F)c1F)c1nc(Cl)ccc1Cl
InChIInChI=1S/C13H4Cl2F5NO2/c14-5-1-2-6(15)21-12(5)13(22)23-3-4-7(16)9(18)11(20)10(19)8(4)17/h1-2H,3H2
InChIKeyBVXQHQBVQUMRFC-UHFFFAOYSA-N
MW372.08 g/mol
LogP4.44
Rot. Bonds3

About (2,3,4,5,6-pentafluorophenyl)methyl 3,6-dichloropyridine-2-carboxylate

(2,3,4,5,6-pentafluorophenyl)methyl 3,6-dichloropyridine-2-carboxylate (PubChem CID 91747684) has the molecular formula C13H4Cl2F5NO2 and a molecular weight of 372.08 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)methyl 3,6-dichloropyridine-2-carboxylate
PubChem CID91747684
Molecular FormulaC13H4Cl2F5NO2
Molecular Weight372.08 g/mol
Exact Mass370.95
IUPAC Name(2,3,4,5,6-pentafluorophenyl)methyl 3,6-dichloropyridine-2-carboxylate
SMILESO=C(OCc1c(F)c(F)c(F)c(F)c1F)c1nc(Cl)ccc1Cl
InChIInChI=1S/C13H4Cl2F5NO2/c14-5-1-2-6(15)21-12(5)13(22)23-3-4-7(16)9(18)11(20)10(19)8(4)17/h1-2H,3H2
InChIKeyBVXQHQBVQUMRFC-UHFFFAOYSA-N
XLogP4.44
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.08
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Clopyralid-methyl
CID 526485
2-Chloro-4-fluorobenzyl picolinate
CID 2214206
(2,6-Dichlorophenyl)methyl pyridine-2-carboxylate
CID 943516
{[(4-Chlorophenyl)methyl]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 2485125
[2-(2-Chlorophenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 7351819
2-(4-Methylphenyl)-2-oxoethyl 3,6-dichloropyridine-2-carboxylate
CID 2339712
1-(4-Methylphenyl)-1-oxopropan-2-yl 3,6-dichloropyridine-2-carboxylate
CID 24817075
Ethyl 4-chloroquinoline-2-carboxylate
CID 269156
[(2-Phenylethyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 2705791
(Benzylcarbamoyl)methyl 3,6-dichloropyridine-2-carboxylate
CID 2126077
Propan-2-yl 5-fluoro-6-phenylpyridine-2-carboxylate
CID 91758799
2,6-Pyridinediylbis(methylene) bis(4-chlorobenzoate)
CID 1068857

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 3,6-dichloropyridine-2-carboxylate (CID 91747684) is (2,3,4,5,6-pentafluorophenyl)methyl 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl 3,6-dichloropyridine-2-carboxylate is O=C(OCc1c(F)c(F)c(F)c(F)c1F)c1nc(Cl)ccc1Cl.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl 3,6-dichloropyridine-2-carboxylate?
The InChIKey is BVXQHQBVQUMRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4Cl2F5NO2/c14-5-1-2-6(15)21-12(5)13(22)23-3-4-7(16)9(18)11(20)10(19)8(4)17/h1-2H,3H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl 3,6-dichloropyridine-2-carboxylate?
(2,3,4,5,6-pentafluorophenyl)methyl 3,6-dichloropyridine-2-carboxylate has a molecular weight of 372.08 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl)methyl 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 91747684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).