5-chloropyridine-2-carbonyl chloride;5-fluoropyridine-2-carbonyl fluoride;propan-2-yl 5-fluoropyridine-2-carboxylate

C21H16Cl2F3N3O4 — CID 157395469

IUPAC5-chloropyridine-2-carbonyl chloride;5-fluoropyridine-2-carbonyl fluoride;propan-2-yl 5-fluoropyridine-2-carboxylate
SMILESCC(C)OC(=O)c1ccc(F)cn1.O=C(Cl)c1ccc(Cl)cn1.O=C(F)c1ccc(F)cn1
InChIInChI=1S/C9H10FNO2.C6H3Cl2NO.C6H3F2NO/c1-6(2)13-9(12)8-4-3-7(10)5-11-8;2*7-4-1-2-5(6(8)10)9-3-4/h3-6H,1-2H3;2*1-3H
InChIKeyBMNDDGNXVUAFGG-UHFFFAOYSA-N
MW502.28 g/mol
LogP5.23
Rot. Bonds4

About 5-chloropyridine-2-carbonyl chloride;5-fluoropyridine-2-carbonyl fluoride;propan-2-yl 5-fluoropyridine-2-carboxylate

5-chloropyridine-2-carbonyl chloride;5-fluoropyridine-2-carbonyl fluoride;propan-2-yl 5-fluoropyridine-2-carboxylate (PubChem CID 157395469) has the molecular formula C21H16Cl2F3N3O4 and a molecular weight of 502.28 g/mol. Its IUPAC name is 5-chloropyridine-2-carbonyl chloride;5-fluoropyridine-2-carbonyl fluoride;propan-2-yl 5-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Name5-chloropyridine-2-carbonyl chloride;5-fluoropyridine-2-carbonyl fluoride;propan-2-yl 5-fluoropyridine-2-carboxylate
PubChem CID157395469
Molecular FormulaC21H16Cl2F3N3O4
Molecular Weight502.28 g/mol
Exact Mass501.05
IUPAC Name5-chloropyridine-2-carbonyl chloride;5-fluoropyridine-2-carbonyl fluoride;propan-2-yl 5-fluoropyridine-2-carboxylate
SMILESCC(C)OC(=O)c1ccc(F)cn1.O=C(Cl)c1ccc(Cl)cn1.O=C(F)c1ccc(F)cn1
InChIInChI=1S/C9H10FNO2.C6H3Cl2NO.C6H3F2NO/c1-6(2)13-9(12)8-4-3-7(10)5-11-8;2*7-4-1-2-5(6(8)10)9-3-4/h3-6H,1-2H3;2*1-3H
InChIKeyBMNDDGNXVUAFGG-UHFFFAOYSA-N
XLogP5.23
TPSA99.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.28
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-Chloropyridine-2-carboxylic acid ethyl ester
CID 13015359
Methyl 5-chloropyridine-2-carboxylate hydrochloride
CID 73554700
[(3S)-3-methoxybutyl] 5-chloropyridine-2-carboxylate
CID 97585428
[(2S)-but-3-yn-2-yl] 5-chloropyridine-2-carboxylate
CID 97980972
Ethyl 5-chloro-3-fluoropicolinate
CID 22013569
ethyl 4-chloro-7-[[2-(trifluoromethyl)pyridin-4-yl]methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate
CID 132016442
(2,2-Difluoro-2-fluorooxyethyl) pyridine-2-carboxylate;2-fluoroethyl pyridine-2-carboxylate;fluoromethyl hypofluorite;methane;1,1,2-trifluoroethyl hypofluorite
CID 158218676
Lithium;5-chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid;ethyl 5-chloro-4-(trifluoromethyl)pyridine-2-carboxylate;hydroxide
CID 158398829
2,5-Dichloro-4-(trifluoromethyl)pyridine;ethyl 5-chloro-4-(trifluoromethyl)pyridine-2-carboxylate
CID 161178204
1-(2-Acetyl-5-chloro-4-pyridinyl)-3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one
CID 175560411
3-chloro-1-[5-chloro-2-[(E)-3-(dimethylamino)prop-2-enoyl]-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one
CID 175560496
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate
CID 8570885

Frequently Asked Questions

What is the IUPAC name of 5-chloropyridine-2-carbonyl chloride;5-fluoropyridine-2-carbonyl fluoride;propan-2-yl 5-fluoropyridine-2-carboxylate?
The IUPAC name of 5-chloropyridine-2-carbonyl chloride;5-fluoropyridine-2-carbonyl fluoride;propan-2-yl 5-fluoropyridine-2-carboxylate (CID 157395469) is 5-chloropyridine-2-carbonyl chloride;5-fluoropyridine-2-carbonyl fluoride;propan-2-yl 5-fluoropyridine-2-carboxylate.
What is the SMILES notation for 5-chloropyridine-2-carbonyl chloride;5-fluoropyridine-2-carbonyl fluoride;propan-2-yl 5-fluoropyridine-2-carboxylate?
The canonical SMILES for 5-chloropyridine-2-carbonyl chloride;5-fluoropyridine-2-carbonyl fluoride;propan-2-yl 5-fluoropyridine-2-carboxylate is CC(C)OC(=O)c1ccc(F)cn1.O=C(Cl)c1ccc(Cl)cn1.O=C(F)c1ccc(F)cn1.
What is the InChIKey of 5-chloropyridine-2-carbonyl chloride;5-fluoropyridine-2-carbonyl fluoride;propan-2-yl 5-fluoropyridine-2-carboxylate?
The InChIKey is BMNDDGNXVUAFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO2.C6H3Cl2NO.C6H3F2NO/c1-6(2)13-9(12)8-4-3-7(10)5-11-8;2*7-4-1-2-5(6(8)10)9-3-4/h3-6H,1-2H3;2*1-3H.
What are the key properties of 5-chloropyridine-2-carbonyl chloride;5-fluoropyridine-2-carbonyl fluoride;propan-2-yl 5-fluoropyridine-2-carboxylate?
5-chloropyridine-2-carbonyl chloride;5-fluoropyridine-2-carbonyl fluoride;propan-2-yl 5-fluoropyridine-2-carboxylate has a molecular weight of 502.28 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloropyridine-2-carbonyl chloride;5-fluoropyridine-2-carbonyl fluoride;propan-2-yl 5-fluoropyridine-2-carboxylate is sourced from PubChem (CID 157395469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).