4,4,4-trifluorobutyl 1-methyl-6-oxopyridine-3-carboxylate

C11H12F3NO3 — CID 86781463

IUPAC4,4,4-trifluorobutyl 1-methyl-6-oxopyridine-3-carboxylate
SMILESCn1cc(C(=O)OCCCC(F)(F)F)ccc1=O
InChIInChI=1S/C11H12F3NO3/c1-15-7-8(3-4-9(15)16)10(17)18-6-2-5-11(12,13)14/h3-4,7H,2,5-6H2,1H3
InChIKeyFEKJZVPFRMOTAR-UHFFFAOYSA-N
MW263.21 g/mol
LogP1.88
Rot. Bonds4

About 4,4,4-trifluorobutyl 1-methyl-6-oxopyridine-3-carboxylate

4,4,4-trifluorobutyl 1-methyl-6-oxopyridine-3-carboxylate (PubChem CID 86781463) has the molecular formula C11H12F3NO3 and a molecular weight of 263.21 g/mol. Its IUPAC name is 4,4,4-trifluorobutyl 1-methyl-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Name4,4,4-trifluorobutyl 1-methyl-6-oxopyridine-3-carboxylate
PubChem CID86781463
Molecular FormulaC11H12F3NO3
Molecular Weight263.21 g/mol
Exact Mass263.08
IUPAC Name4,4,4-trifluorobutyl 1-methyl-6-oxopyridine-3-carboxylate
SMILESCn1cc(C(=O)OCCCC(F)(F)F)ccc1=O
InChIInChI=1S/C11H12F3NO3/c1-15-7-8(3-4-9(15)16)10(17)18-6-2-5-11(12,13)14/h3-4,7H,2,5-6H2,1H3
InChIKeyFEKJZVPFRMOTAR-UHFFFAOYSA-N
XLogP1.88
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4,4-trifluorobutyl furan-3-carboxylate
CID 86781454
4,4,4-trifluorobutyl 4-amino-3-chlorobenzoate
CID 82787066
6,6,6-trifluorohexyl 1-methylpyrrole-2-carboxylate
CID 171341955
butyl 4-(trifluoromethoxy)benzoate
CID 113220950
4-(4,4,4-trifluorobutoxy)benzenecarboperoxoic acid
CID 146939193
4-(4,4,4-trifluorobutoxy)benzamide
CID 169016567
1-O-hexyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91736771
1-O-tridecyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91738574
1-O-nonyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91736767
1-O-[4-ethyl-7-hydroxy-4-(2-hydroxyethyl)heptyl] 4-O-(2-methoxyethyl) benzene-1,4-dicarboxylate
CID 159819585
methyl 3-amino-4-(4,4,4-trifluorobutoxy)benzoate
CID 113326564
ethyl 3-(4,4,4-trifluorobutoxy)benzoate
CID 70828760

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobutyl 1-methyl-6-oxopyridine-3-carboxylate?
The IUPAC name of 4,4,4-trifluorobutyl 1-methyl-6-oxopyridine-3-carboxylate (CID 86781463) is 4,4,4-trifluorobutyl 1-methyl-6-oxopyridine-3-carboxylate.
What is the SMILES notation for 4,4,4-trifluorobutyl 1-methyl-6-oxopyridine-3-carboxylate?
The canonical SMILES for 4,4,4-trifluorobutyl 1-methyl-6-oxopyridine-3-carboxylate is Cn1cc(C(=O)OCCCC(F)(F)F)ccc1=O.
What is the InChIKey of 4,4,4-trifluorobutyl 1-methyl-6-oxopyridine-3-carboxylate?
The InChIKey is FEKJZVPFRMOTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3/c1-15-7-8(3-4-9(15)16)10(17)18-6-2-5-11(12,13)14/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 4,4,4-trifluorobutyl 1-methyl-6-oxopyridine-3-carboxylate?
4,4,4-trifluorobutyl 1-methyl-6-oxopyridine-3-carboxylate has a molecular weight of 263.21 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobutyl 1-methyl-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 86781463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).