2-butoxyethyl 2-chloro-5-fluoropyridine-3-carboxylate

C12H15ClFNO3 — CID 114035402

IUPAC2-butoxyethyl 2-chloro-5-fluoropyridine-3-carboxylate
SMILESCCCCOCCOC(=O)c1cc(F)cnc1Cl
InChIInChI=1S/C12H15ClFNO3/c1-2-3-4-17-5-6-18-12(16)10-7-9(14)8-15-11(10)13/h7-8H,2-6H2,1H3
InChIKeyFIKRIJGONOGUNW-UHFFFAOYSA-N
MW275.71 g/mol
LogP2.85
Rot. Bonds7

About 2-butoxyethyl 2-chloro-5-fluoropyridine-3-carboxylate

2-butoxyethyl 2-chloro-5-fluoropyridine-3-carboxylate (PubChem CID 114035402) has the molecular formula C12H15ClFNO3 and a molecular weight of 275.71 g/mol. Its IUPAC name is 2-butoxyethyl 2-chloro-5-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Name2-butoxyethyl 2-chloro-5-fluoropyridine-3-carboxylate
PubChem CID114035402
Molecular FormulaC12H15ClFNO3
Molecular Weight275.71 g/mol
Exact Mass275.07
IUPAC Name2-butoxyethyl 2-chloro-5-fluoropyridine-3-carboxylate
SMILESCCCCOCCOC(=O)c1cc(F)cnc1Cl
InChIInChI=1S/C12H15ClFNO3/c1-2-3-4-17-5-6-18-12(16)10-7-9(14)8-15-11(10)13/h7-8H,2-6H2,1H3
InChIKeyFIKRIJGONOGUNW-UHFFFAOYSA-N
XLogP2.85
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.71
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethoxy)ethyl 2-chloro-5-fluoropyridine-3-carboxylate
CID 103885347
3-(2-methoxyethoxy)propyl 2-chloro-5-fluoropyridine-3-carboxylate
CID 114035411
propyl 2-chloro-5-fluoropyridine-3-carboxylate
CID 103881060
1-chloropentyl 2-chloro-5-fluoropyridine-3-carboxylate
CID 175533602
N-butyl-2-chloro-N-ethyl-5-fluoropyridine-3-carboxamide
CID 103891528
dibutyl 4-fluorobenzene-1,2-dicarboxylate
CID 23502472
butyl 2-chloropyridine-3-carboxylate
CID 11310412
butyl 2-butoxy-5-chloropyridine-3-carboxylate
CID 91664640
bis(2-butoxyethyl) 4-iodobenzene-1,2-dicarboxylate
CID 125479234
1-O-(2-butoxyethyl) 2-O-trimethylsilyl benzene-1,2-dicarboxylate
CID 91735685
5-bromo-N-(2-butoxyethyl)-2-chloropyridine-3-carboxamide
CID 62000850
2-butoxyethyl 2-fluoro-3-methyl-5-nitrobenzoate
CID 103298260

Frequently Asked Questions

What is the IUPAC name of 2-butoxyethyl 2-chloro-5-fluoropyridine-3-carboxylate?
The IUPAC name of 2-butoxyethyl 2-chloro-5-fluoropyridine-3-carboxylate (CID 114035402) is 2-butoxyethyl 2-chloro-5-fluoropyridine-3-carboxylate.
What is the SMILES notation for 2-butoxyethyl 2-chloro-5-fluoropyridine-3-carboxylate?
The canonical SMILES for 2-butoxyethyl 2-chloro-5-fluoropyridine-3-carboxylate is CCCCOCCOC(=O)c1cc(F)cnc1Cl.
What is the InChIKey of 2-butoxyethyl 2-chloro-5-fluoropyridine-3-carboxylate?
The InChIKey is FIKRIJGONOGUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO3/c1-2-3-4-17-5-6-18-12(16)10-7-9(14)8-15-11(10)13/h7-8H,2-6H2,1H3.
What are the key properties of 2-butoxyethyl 2-chloro-5-fluoropyridine-3-carboxylate?
2-butoxyethyl 2-chloro-5-fluoropyridine-3-carboxylate has a molecular weight of 275.71 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl 2-chloro-5-fluoropyridine-3-carboxylate is sourced from PubChem (CID 114035402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).