butyl 6-(trifluoromethyl)pyridine-3-carboxylate

C11H12F3NO2 — CID 112725076

IUPACbutyl 6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCCCOC(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C11H12F3NO2/c1-2-3-6-17-10(16)8-4-5-9(15-7-8)11(12,13)14/h4-5,7H,2-3,6H2,1H3
InChIKeyULFSPGPKUQBKDN-UHFFFAOYSA-N
MW247.22 g/mol
LogP3.06
Rot. Bonds4

About butyl 6-(trifluoromethyl)pyridine-3-carboxylate

butyl 6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 112725076) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is butyl 6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namebutyl 6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID112725076
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Namebutyl 6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCCCOC(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C11H12F3NO2/c1-2-3-6-17-10(16)8-4-5-9(15-7-8)11(12,13)14/h4-5,7H,2-3,6H2,1H3
InChIKeyULFSPGPKUQBKDN-UHFFFAOYSA-N
XLogP3.06
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dibutyl pyridine-2,5-dicarboxylate
CID 4266603
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-(trifluoromethoxy)benzoate
CID 113220950
heptyl 6-methylpyridine-3-carboxylate
CID 122397827
N-butyl-N-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 78884593
heptyl 6-bromopyridine-3-carboxylate
CID 66462584
N-(1-aminohexan-2-yl)-6-(trifluoromethyl)pyridine-3-carboxamide;dihydrochloride
CID 119667500
1-O-tridecyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91738574
1-O-hexyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91736771
1-O-nonyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91736767
butyl 4-sulfamoylbenzoate
CID 23274639
bis[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 87948655

Frequently Asked Questions

What is the IUPAC name of butyl 6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of butyl 6-(trifluoromethyl)pyridine-3-carboxylate (CID 112725076) is butyl 6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for butyl 6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for butyl 6-(trifluoromethyl)pyridine-3-carboxylate is CCCCOC(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of butyl 6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is ULFSPGPKUQBKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-2-3-6-17-10(16)8-4-5-9(15-7-8)11(12,13)14/h4-5,7H,2-3,6H2,1H3.
What are the key properties of butyl 6-(trifluoromethyl)pyridine-3-carboxylate?
butyl 6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 247.22 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 112725076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).