6-(4-chlorophenyl)-4,5-difluoropyridine-2-carbonyl fluoride;4,5-dichloro-6-(4-chlorophenyl)pyridine-2-carbonyl chloride;propan-2-yl 6-(4-chlorophenyl)-4,5-difluoropyridine-2-carboxylate

C39H22Cl6F5N3O4 — CID 159166675

IUPAC6-(4-chlorophenyl)-4,5-difluoropyridine-2-carbonyl fluoride;4,5-dichloro-6-(4-chlorophenyl)pyridine-2-carbonyl chloride;propan-2-yl 6-(4-chlorophenyl)-4,5-difluoropyridine-2-carboxylate
SMILESCC(C)OC(=O)c1cc(F)c(F)c(-c2ccc(Cl)cc2)n1.O=C(Cl)c1cc(Cl)c(Cl)c(-c2ccc(Cl)cc2)n1.O=C(F)c1cc(F)c(F)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H12ClF2NO2.C12H5Cl4NO.C12H5ClF3NO/c1-8(2)21-15(20)12-7-11(17)13(18)14(19-12)9-3-5-10(16)6-4-9;2*13-7-3-1-6(2-4-7)11-10(15)8(14)5-9(17-11)12(16)18/h3-8H,1-2H3;2*1-5H
InChIKeyKLDVEOADBRJEGC-UHFFFAOYSA-N
MW904.33 g/mol
LogP13.12
Rot. Bonds7

About 6-(4-chlorophenyl)-4,5-difluoropyridine-2-carbonyl fluoride;4,5-dichloro-6-(4-chlorophenyl)pyridine-2-carbonyl chloride;propan-2-yl 6-(4-chlorophenyl)-4,5-difluoropyridine-2-carboxylate

6-(4-chlorophenyl)-4,5-difluoropyridine-2-carbonyl fluoride;4,5-dichloro-6-(4-chlorophenyl)pyridine-2-carbonyl chloride;propan-2-yl 6-(4-chlorophenyl)-4,5-difluoropyridine-2-carboxylate (PubChem CID 159166675) has the molecular formula C39H22Cl6F5N3O4 and a molecular weight of 904.33 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-4,5-difluoropyridine-2-carbonyl fluoride;4,5-dichloro-6-(4-chlorophenyl)pyridine-2-carbonyl chloride;propan-2-yl 6-(4-chlorophenyl)-4,5-difluoropyridine-2-carboxylate.

Molecular Properties

Compound Name6-(4-chlorophenyl)-4,5-difluoropyridine-2-carbonyl fluoride;4,5-dichloro-6-(4-chlorophenyl)pyridine-2-carbonyl chloride;propan-2-yl 6-(4-chlorophenyl)-4,5-difluoropyridine-2-carboxylate
PubChem CID159166675
Molecular FormulaC39H22Cl6F5N3O4
Molecular Weight904.33 g/mol
Exact Mass900.97
IUPAC Name6-(4-chlorophenyl)-4,5-difluoropyridine-2-carbonyl fluoride;4,5-dichloro-6-(4-chlorophenyl)pyridine-2-carbonyl chloride;propan-2-yl 6-(4-chlorophenyl)-4,5-difluoropyridine-2-carboxylate
SMILESCC(C)OC(=O)c1cc(F)c(F)c(-c2ccc(Cl)cc2)n1.O=C(Cl)c1cc(Cl)c(Cl)c(-c2ccc(Cl)cc2)n1.O=C(F)c1cc(F)c(F)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H12ClF2NO2.C12H5Cl4NO.C12H5ClF3NO/c1-8(2)21-15(20)12-7-11(17)13(18)14(19-12)9-3-5-10(16)6-4-9;2*13-7-3-1-6(2-4-7)11-10(15)8(14)5-9(17-11)12(16)18/h3-8H,1-2H3;2*1-5H
InChIKeyKLDVEOADBRJEGC-UHFFFAOYSA-N
XLogP13.12
TPSA99.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.33
LogP ≤ 513.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-(4-chlorophenyl)-4,5-difluoropyridine-2-carbonyl fluoride;4,5-dichloro-6-(4-chlorophenyl)pyridine-2-carbonyl chloride;propan-2-yl 6-(4-chlorophenyl)-4,5-difluoropyridine-2-carboxylate with MolForge

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Related Compounds

Ethyl 6-[[5-chloro-2-[2-(2,3,4-trifluorophenyl)ethyl]phenyl]methyl]pyridine-2-carboxylate
CID 71024254
Isopropyl 6-(4-chlorophenyl)-4,5-difluoropicolinate
CID 86709878
Ethyl 6-[[4-[(4-chlorophenyl)-(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate
CID 89474606
Propan-2-yl 6-(4-chlorophenyl)-5-fluoropyridine-2-carboxylate
CID 126645974
Propan-2-yl 6-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 167546627
Propyl 6-(4-chlorophenyl)-4,5-difluoropyridine-2-carboxylate
CID 101893156
Propan-2-yl 6-(4-chlorophenyl)-4-fluoro-5-fluorochloranuidylpyridine-2-carboxylate
CID 140673802
Propan-2-yl 4-fluoro-5-fluorochloranuidyl-6-phenylpyridine-2-carboxylate
CID 140673803
(6-benzoyl-2-pyridinyl)methyl (E)-4-(4-chlorophenyl)-2-propan-2-ylbut-3-enoate
CID 20293438
(6-Benzoyl-2-pyridyl)methyl 4-(4-chlorophenyl)-2-isopropyl-3-butenoate
CID 54313312
Isopropyl 4,5-dichloro-6-(4-chlorophenyl)picolinate
CID 86709873
Propyl 6-[[4-[(4-chlorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate
CID 89474376

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-4,5-difluoropyridine-2-carbonyl fluoride;4,5-dichloro-6-(4-chlorophenyl)pyridine-2-carbonyl chloride;propan-2-yl 6-(4-chlorophenyl)-4,5-difluoropyridine-2-carboxylate?
The IUPAC name of 6-(4-chlorophenyl)-4,5-difluoropyridine-2-carbonyl fluoride;4,5-dichloro-6-(4-chlorophenyl)pyridine-2-carbonyl chloride;propan-2-yl 6-(4-chlorophenyl)-4,5-difluoropyridine-2-carboxylate (CID 159166675) is 6-(4-chlorophenyl)-4,5-difluoropyridine-2-carbonyl fluoride;4,5-dichloro-6-(4-chlorophenyl)pyridine-2-carbonyl chloride;propan-2-yl 6-(4-chlorophenyl)-4,5-difluoropyridine-2-carboxylate.
What is the SMILES notation for 6-(4-chlorophenyl)-4,5-difluoropyridine-2-carbonyl fluoride;4,5-dichloro-6-(4-chlorophenyl)pyridine-2-carbonyl chloride;propan-2-yl 6-(4-chlorophenyl)-4,5-difluoropyridine-2-carboxylate?
The canonical SMILES for 6-(4-chlorophenyl)-4,5-difluoropyridine-2-carbonyl fluoride;4,5-dichloro-6-(4-chlorophenyl)pyridine-2-carbonyl chloride;propan-2-yl 6-(4-chlorophenyl)-4,5-difluoropyridine-2-carboxylate is CC(C)OC(=O)c1cc(F)c(F)c(-c2ccc(Cl)cc2)n1.O=C(Cl)c1cc(Cl)c(Cl)c(-c2ccc(Cl)cc2)n1.O=C(F)c1cc(F)c(F)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 6-(4-chlorophenyl)-4,5-difluoropyridine-2-carbonyl fluoride;4,5-dichloro-6-(4-chlorophenyl)pyridine-2-carbonyl chloride;propan-2-yl 6-(4-chlorophenyl)-4,5-difluoropyridine-2-carboxylate?
The InChIKey is KLDVEOADBRJEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2NO2.C12H5Cl4NO.C12H5ClF3NO/c1-8(2)21-15(20)12-7-11(17)13(18)14(19-12)9-3-5-10(16)6-4-9;2*13-7-3-1-6(2-4-7)11-10(15)8(14)5-9(17-11)12(16)18/h3-8H,1-2H3;2*1-5H.
What are the key properties of 6-(4-chlorophenyl)-4,5-difluoropyridine-2-carbonyl fluoride;4,5-dichloro-6-(4-chlorophenyl)pyridine-2-carbonyl chloride;propan-2-yl 6-(4-chlorophenyl)-4,5-difluoropyridine-2-carboxylate?
6-(4-chlorophenyl)-4,5-difluoropyridine-2-carbonyl fluoride;4,5-dichloro-6-(4-chlorophenyl)pyridine-2-carbonyl chloride;propan-2-yl 6-(4-chlorophenyl)-4,5-difluoropyridine-2-carboxylate has a molecular weight of 904.33 g/mol, XLogP of 13.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-4,5-difluoropyridine-2-carbonyl fluoride;4,5-dichloro-6-(4-chlorophenyl)pyridine-2-carbonyl chloride;propan-2-yl 6-(4-chlorophenyl)-4,5-difluoropyridine-2-carboxylate is sourced from PubChem (CID 159166675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).