4,5-dichloro-6-phenylpyridine-2-carbonyl chloride;4,5-difluoro-6-phenylpyridine-2-carbonyl fluoride;propan-2-yl 4,5-difluoro-6-phenylpyridine-2-carboxylate

C39H25Cl3F5N3O4 — CID 161282241

IUPAC4,5-dichloro-6-phenylpyridine-2-carbonyl chloride;4,5-difluoro-6-phenylpyridine-2-carbonyl fluoride;propan-2-yl 4,5-difluoro-6-phenylpyridine-2-carboxylate
SMILESCC(C)OC(=O)c1cc(F)c(F)c(-c2ccccc2)n1.O=C(Cl)c1cc(Cl)c(Cl)c(-c2ccccc2)n1.O=C(F)c1cc(F)c(F)c(-c2ccccc2)n1
InChIInChI=1S/C15H13F2NO2.C12H6Cl3NO.C12H6F3NO/c1-9(2)20-15(19)12-8-11(16)13(17)14(18-12)10-6-4-3-5-7-10;2*13-8-6-9(12(15)17)16-11(10(8)14)7-4-2-1-3-5-7/h3-9H,1-2H3;2*1-6H
InChIKeyVFFZJKUXNNRQJK-UHFFFAOYSA-N
MW801.00 g/mol
LogP11.16
Rot. Bonds7

About 4,5-dichloro-6-phenylpyridine-2-carbonyl chloride;4,5-difluoro-6-phenylpyridine-2-carbonyl fluoride;propan-2-yl 4,5-difluoro-6-phenylpyridine-2-carboxylate

4,5-dichloro-6-phenylpyridine-2-carbonyl chloride;4,5-difluoro-6-phenylpyridine-2-carbonyl fluoride;propan-2-yl 4,5-difluoro-6-phenylpyridine-2-carboxylate (PubChem CID 161282241) has the molecular formula C39H25Cl3F5N3O4 and a molecular weight of 801.00 g/mol. Its IUPAC name is 4,5-dichloro-6-phenylpyridine-2-carbonyl chloride;4,5-difluoro-6-phenylpyridine-2-carbonyl fluoride;propan-2-yl 4,5-difluoro-6-phenylpyridine-2-carboxylate.

Molecular Properties

Compound Name4,5-dichloro-6-phenylpyridine-2-carbonyl chloride;4,5-difluoro-6-phenylpyridine-2-carbonyl fluoride;propan-2-yl 4,5-difluoro-6-phenylpyridine-2-carboxylate
PubChem CID161282241
Molecular FormulaC39H25Cl3F5N3O4
Molecular Weight801.00 g/mol
Exact Mass799.08
IUPAC Name4,5-dichloro-6-phenylpyridine-2-carbonyl chloride;4,5-difluoro-6-phenylpyridine-2-carbonyl fluoride;propan-2-yl 4,5-difluoro-6-phenylpyridine-2-carboxylate
SMILESCC(C)OC(=O)c1cc(F)c(F)c(-c2ccccc2)n1.O=C(Cl)c1cc(Cl)c(Cl)c(-c2ccccc2)n1.O=C(F)c1cc(F)c(F)c(-c2ccccc2)n1
InChIInChI=1S/C15H13F2NO2.C12H6Cl3NO.C12H6F3NO/c1-9(2)20-15(19)12-8-11(16)13(17)14(18-12)10-6-4-3-5-7-10;2*13-8-6-9(12(15)17)16-11(10(8)14)7-4-2-1-3-5-7/h3-9H,1-2H3;2*1-6H
InChIKeyVFFZJKUXNNRQJK-UHFFFAOYSA-N
XLogP11.16
TPSA99.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.00
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4,5-dichloro-6-phenylpyridine-2-carbonyl chloride;4,5-difluoro-6-phenylpyridine-2-carbonyl fluoride;propan-2-yl 4,5-difluoro-6-phenylpyridine-2-carboxylate with MolForge

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Related Compounds

Isopropyl 5-chloro-6-phenylpicolinate
CID 102503459
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
[(2S)-1,1,1-trifluorooctan-2-yl] 6-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-2-pyridinyl]phenyl]pyridine-2-carboxylate
CID 169018230
1,1,1-Trifluorooctan-2-yl 6-[4-[6-(1,1,1-trifluorooctan-2-yloxycarbonyl)-2-pyridinyl]phenyl]pyridine-2-carboxylate
CID 169757972
Bis[(2-chloro-6-fluorophenyl)methyl] pyridine-2,6-dicarboxylate
CID 3925048
6-O-[1-(3-chloro-4-fluorophenyl)ethyl] 2-O-methyl pyridine-2,6-dicarboxylate
CID 47069310
6-O-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl] 2-O-methyl pyridine-2,6-dicarboxylate
CID 94335521
6-O-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl] 2-O-methyl pyridine-2,6-dicarboxylate
CID 94335522

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-6-phenylpyridine-2-carbonyl chloride;4,5-difluoro-6-phenylpyridine-2-carbonyl fluoride;propan-2-yl 4,5-difluoro-6-phenylpyridine-2-carboxylate?
The IUPAC name of 4,5-dichloro-6-phenylpyridine-2-carbonyl chloride;4,5-difluoro-6-phenylpyridine-2-carbonyl fluoride;propan-2-yl 4,5-difluoro-6-phenylpyridine-2-carboxylate (CID 161282241) is 4,5-dichloro-6-phenylpyridine-2-carbonyl chloride;4,5-difluoro-6-phenylpyridine-2-carbonyl fluoride;propan-2-yl 4,5-difluoro-6-phenylpyridine-2-carboxylate.
What is the SMILES notation for 4,5-dichloro-6-phenylpyridine-2-carbonyl chloride;4,5-difluoro-6-phenylpyridine-2-carbonyl fluoride;propan-2-yl 4,5-difluoro-6-phenylpyridine-2-carboxylate?
The canonical SMILES for 4,5-dichloro-6-phenylpyridine-2-carbonyl chloride;4,5-difluoro-6-phenylpyridine-2-carbonyl fluoride;propan-2-yl 4,5-difluoro-6-phenylpyridine-2-carboxylate is CC(C)OC(=O)c1cc(F)c(F)c(-c2ccccc2)n1.O=C(Cl)c1cc(Cl)c(Cl)c(-c2ccccc2)n1.O=C(F)c1cc(F)c(F)c(-c2ccccc2)n1.
What is the InChIKey of 4,5-dichloro-6-phenylpyridine-2-carbonyl chloride;4,5-difluoro-6-phenylpyridine-2-carbonyl fluoride;propan-2-yl 4,5-difluoro-6-phenylpyridine-2-carboxylate?
The InChIKey is VFFZJKUXNNRQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO2.C12H6Cl3NO.C12H6F3NO/c1-9(2)20-15(19)12-8-11(16)13(17)14(18-12)10-6-4-3-5-7-10;2*13-8-6-9(12(15)17)16-11(10(8)14)7-4-2-1-3-5-7/h3-9H,1-2H3;2*1-6H.
What are the key properties of 4,5-dichloro-6-phenylpyridine-2-carbonyl chloride;4,5-difluoro-6-phenylpyridine-2-carbonyl fluoride;propan-2-yl 4,5-difluoro-6-phenylpyridine-2-carboxylate?
4,5-dichloro-6-phenylpyridine-2-carbonyl chloride;4,5-difluoro-6-phenylpyridine-2-carbonyl fluoride;propan-2-yl 4,5-difluoro-6-phenylpyridine-2-carboxylate has a molecular weight of 801.00 g/mol, XLogP of 11.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-6-phenylpyridine-2-carbonyl chloride;4,5-difluoro-6-phenylpyridine-2-carbonyl fluoride;propan-2-yl 4,5-difluoro-6-phenylpyridine-2-carboxylate is sourced from PubChem (CID 161282241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).