2-methylpentyl 2,3-difluoropyridine-4-carboxylate

C12H15F2NO2 — CID 103285945

IUPAC2-methylpentyl 2,3-difluoropyridine-4-carboxylate
SMILESCCCC(C)COC(=O)c1ccnc(F)c1F
InChIInChI=1S/C12H15F2NO2/c1-3-4-8(2)7-17-12(16)9-5-6-15-11(14)10(9)13/h5-6,8H,3-4,7H2,1-2H3
InChIKeyCDAAWDJDWZVFGM-UHFFFAOYSA-N
MW243.25 g/mol
LogP2.95
Rot. Bonds5

About 2-methylpentyl 2,3-difluoropyridine-4-carboxylate

2-methylpentyl 2,3-difluoropyridine-4-carboxylate (PubChem CID 103285945) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is 2-methylpentyl 2,3-difluoropyridine-4-carboxylate.

Molecular Properties

Compound Name2-methylpentyl 2,3-difluoropyridine-4-carboxylate
PubChem CID103285945
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name2-methylpentyl 2,3-difluoropyridine-4-carboxylate
SMILESCCCC(C)COC(=O)c1ccnc(F)c1F
InChIInChI=1S/C12H15F2NO2/c1-3-4-8(2)7-17-12(16)9-5-6-15-11(14)10(9)13/h5-6,8H,3-4,7H2,1-2H3
InChIKeyCDAAWDJDWZVFGM-UHFFFAOYSA-N
XLogP2.95
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 52.95
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-methylpentyl pyridine-2-carboxylate
CID 150671770
2-methylpentyl 2-sulfanylbenzoate
CID 107019144
2-methylpentyl 6-aminopyridine-3-carboxylate
CID 103284118
2,3-difluoro-N-hexan-2-ylpyridine-4-carboxamide
CID 105381129
2-(2-methylpentoxycarbonyl)benzoate
CID 154202187
2-methylpentyl 6-bromopyridine-3-carboxylate
CID 103285936
(4-bromophenyl)methyl 2,3-difluoropyridine-4-carboxylate
CID 105391854
1-phenylethyl 2,3-difluoropyridine-4-carboxylate
CID 105391823
2-methylpentyl 2-amino-5-bromopyridine-4-carboxylate
CID 114195815
4-(2-methylpentoxycarbonyl)benzoic acid
CID 174193662
2-methylpentyl 5-chlorosulfonyl-2-fluoro-3-methylbenzoate
CID 103286150
2-methylpentyl 4-amino-2,6-difluorobenzoate
CID 114217298

Frequently Asked Questions

What is the IUPAC name of 2-methylpentyl 2,3-difluoropyridine-4-carboxylate?
The IUPAC name of 2-methylpentyl 2,3-difluoropyridine-4-carboxylate (CID 103285945) is 2-methylpentyl 2,3-difluoropyridine-4-carboxylate.
What is the SMILES notation for 2-methylpentyl 2,3-difluoropyridine-4-carboxylate?
The canonical SMILES for 2-methylpentyl 2,3-difluoropyridine-4-carboxylate is CCCC(C)COC(=O)c1ccnc(F)c1F.
What is the InChIKey of 2-methylpentyl 2,3-difluoropyridine-4-carboxylate?
The InChIKey is CDAAWDJDWZVFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-3-4-8(2)7-17-12(16)9-5-6-15-11(14)10(9)13/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 2-methylpentyl 2,3-difluoropyridine-4-carboxylate?
2-methylpentyl 2,3-difluoropyridine-4-carboxylate has a molecular weight of 243.25 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentyl 2,3-difluoropyridine-4-carboxylate is sourced from PubChem (CID 103285945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).