1-chloropentyl 2-chloro-5-fluoropyridine-3-carboxylate

C11H12Cl2FNO2 — CID 175533602

IUPAC1-chloropentyl 2-chloro-5-fluoropyridine-3-carboxylate
SMILESCCCCC(Cl)OC(=O)c1cc(F)cnc1Cl
InChIInChI=1S/C11H12Cl2FNO2/c1-2-3-4-9(12)17-11(16)8-5-7(14)6-15-10(8)13/h5-6,9H,2-4H2,1H3
InChIKeyPYEBZEFMFCIJMP-UHFFFAOYSA-N
MW280.13 g/mol
LogP3.79
Rot. Bonds5

About 1-chloropentyl 2-chloro-5-fluoropyridine-3-carboxylate

1-chloropentyl 2-chloro-5-fluoropyridine-3-carboxylate (PubChem CID 175533602) has the molecular formula C11H12Cl2FNO2 and a molecular weight of 280.13 g/mol. Its IUPAC name is 1-chloropentyl 2-chloro-5-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Name1-chloropentyl 2-chloro-5-fluoropyridine-3-carboxylate
PubChem CID175533602
Molecular FormulaC11H12Cl2FNO2
Molecular Weight280.13 g/mol
Exact Mass279.02
IUPAC Name1-chloropentyl 2-chloro-5-fluoropyridine-3-carboxylate
SMILESCCCCC(Cl)OC(=O)c1cc(F)cnc1Cl
InChIInChI=1S/C11H12Cl2FNO2/c1-2-3-4-9(12)17-11(16)8-5-7(14)6-15-10(8)13/h5-6,9H,2-4H2,1H3
InChIKeyPYEBZEFMFCIJMP-UHFFFAOYSA-N
XLogP3.79
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.13
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-chloro-5-fluoropyridine-3-carboxylate
CID 103881060
2-butoxyethyl 2-chloro-5-fluoropyridine-3-carboxylate
CID 114035402
N-butyl-2-chloro-N-ethyl-5-fluoropyridine-3-carboxamide
CID 103891528
amino 2-chloro-5-fluoropyridine-3-carboxylate
CID 134381253
(2S)-2-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]pentanoic acid
CID 114037285
2-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]pentanoic acid
CID 114036486
2-chloro-5-fluoro-N-propan-2-ylpyridine-3-carboxamide
CID 103891263
2-chloro-5-fluoro-N-(4-methoxybutan-2-yl)pyridine-3-carboxamide
CID 103892342
2-(2-methoxyethoxy)ethyl 2-chloro-5-fluoropyridine-3-carboxylate
CID 103885347
3-(2-methoxyethoxy)propyl 2-chloro-5-fluoropyridine-3-carboxylate
CID 114035411
2-chloro-5-fluoro-N-methylpyridine-3-carboxamide
CID 103893144
2-chloro-5-fluoro-N-(7-methyloctyl)pyridine-3-carboxamide
CID 103893182

Frequently Asked Questions

What is the IUPAC name of 1-chloropentyl 2-chloro-5-fluoropyridine-3-carboxylate?
The IUPAC name of 1-chloropentyl 2-chloro-5-fluoropyridine-3-carboxylate (CID 175533602) is 1-chloropentyl 2-chloro-5-fluoropyridine-3-carboxylate.
What is the SMILES notation for 1-chloropentyl 2-chloro-5-fluoropyridine-3-carboxylate?
The canonical SMILES for 1-chloropentyl 2-chloro-5-fluoropyridine-3-carboxylate is CCCCC(Cl)OC(=O)c1cc(F)cnc1Cl.
What is the InChIKey of 1-chloropentyl 2-chloro-5-fluoropyridine-3-carboxylate?
The InChIKey is PYEBZEFMFCIJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2FNO2/c1-2-3-4-9(12)17-11(16)8-5-7(14)6-15-10(8)13/h5-6,9H,2-4H2,1H3.
What are the key properties of 1-chloropentyl 2-chloro-5-fluoropyridine-3-carboxylate?
1-chloropentyl 2-chloro-5-fluoropyridine-3-carboxylate has a molecular weight of 280.13 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentyl 2-chloro-5-fluoropyridine-3-carboxylate is sourced from PubChem (CID 175533602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).