propyl 2-chloro-5-fluoropyridine-3-carboxylate

C9H9ClFNO2 — CID 103881060

IUPACpropyl 2-chloro-5-fluoropyridine-3-carboxylate
SMILESCCCOC(=O)c1cc(F)cnc1Cl
InChIInChI=1S/C9H9ClFNO2/c1-2-3-14-9(13)7-4-6(11)5-12-8(7)10/h4-5H,2-3H2,1H3
InChIKeyAPPPHTWJQXICRJ-UHFFFAOYSA-N
MW217.63 g/mol
LogP2.44
Rot. Bonds3

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

propyl 2-chloro-5-fluoropyridine-3-carboxylate (PubChem CID 103881060) has the molecular formula C9H9ClFNO2 and a molecular weight of 217.63 g/mol. Its IUPAC name is propyl 2-chloro-5-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Namepropyl 2-chloro-5-fluoropyridine-3-carboxylate
PubChem CID103881060
Molecular FormulaC9H9ClFNO2
Molecular Weight217.63 g/mol
Exact Mass217.03
IUPAC Namepropyl 2-chloro-5-fluoropyridine-3-carboxylate
SMILESCCCOC(=O)c1cc(F)cnc1Cl
InChIInChI=1S/C9H9ClFNO2/c1-2-3-14-9(13)7-4-6(11)5-12-8(7)10/h4-5H,2-3H2,1H3
InChIKeyAPPPHTWJQXICRJ-UHFFFAOYSA-N
XLogP2.44
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.63
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butoxyethyl 2-chloro-5-fluoropyridine-3-carboxylate
CID 114035402
2-(2-methoxyethoxy)ethyl 2-chloro-5-fluoropyridine-3-carboxylate
CID 103885347
3-(2-methoxyethoxy)propyl 2-chloro-5-fluoropyridine-3-carboxylate
CID 114035411
amino 2-chloro-5-fluoropyridine-3-carboxylate
CID 134381253
1-chloropentyl 2-chloro-5-fluoropyridine-3-carboxylate
CID 175533602
propyl 2,5-difluorobenzoate
CID 43416946
2-chloro-5-fluoro-N-methylpyridine-3-carboxamide
CID 103893144
2-chloro-5-fluoro-N-propan-2-ylpyridine-3-carboxamide
CID 103891263
N-butyl-2-chloro-N-ethyl-5-fluoropyridine-3-carboxamide
CID 103891528
2-chloro-5-fluoro-N-(4-methoxybutan-2-yl)pyridine-3-carboxamide
CID 103892342
propyl 5-fluoro-2-methoxybenzoate
CID 78846828
2-chloro-N-(4-ethylphenyl)-5-fluoropyridine-3-carboxamide
CID 103891458

Frequently Asked Questions

What is the IUPAC name of propyl 2-chloro-5-fluoropyridine-3-carboxylate?
The IUPAC name of propyl 2-chloro-5-fluoropyridine-3-carboxylate (CID 103881060) is propyl 2-chloro-5-fluoropyridine-3-carboxylate.
What is the SMILES notation for propyl 2-chloro-5-fluoropyridine-3-carboxylate?
The canonical SMILES for propyl 2-chloro-5-fluoropyridine-3-carboxylate is CCCOC(=O)c1cc(F)cnc1Cl.
What is the InChIKey of propyl 2-chloro-5-fluoropyridine-3-carboxylate?
The InChIKey is APPPHTWJQXICRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFNO2/c1-2-3-14-9(13)7-4-6(11)5-12-8(7)10/h4-5H,2-3H2,1H3.
What are the key properties of propyl 2-chloro-5-fluoropyridine-3-carboxylate?
propyl 2-chloro-5-fluoropyridine-3-carboxylate has a molecular weight of 217.63 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-chloro-5-fluoropyridine-3-carboxylate is sourced from PubChem (CID 103881060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).