1-butyl-4-oxo-7-(trifluoromethyl)quinoline-3-carbaldehyde

C15H14F3NO2 — CID 12854442

IUPAC1-butyl-4-oxo-7-(trifluoromethyl)quinoline-3-carbaldehyde
SMILESCCCCn1cc(C=O)c(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C15H14F3NO2/c1-2-3-6-19-8-10(9-20)14(21)12-5-4-11(7-13(12)19)15(16,17)18/h4-5,7-9H,2-3,6H2,1H3
InChIKeyFEDDOEKGPSCDGX-UHFFFAOYSA-N
MW297.28 g/mol
LogP3.63
Rot. Bonds4

About 1-butyl-4-oxo-7-(trifluoromethyl)quinoline-3-carbaldehyde

1-butyl-4-oxo-7-(trifluoromethyl)quinoline-3-carbaldehyde (PubChem CID 12854442) has the molecular formula C15H14F3NO2 and a molecular weight of 297.28 g/mol. Its IUPAC name is 1-butyl-4-oxo-7-(trifluoromethyl)quinoline-3-carbaldehyde.

Molecular Properties

Compound Name1-butyl-4-oxo-7-(trifluoromethyl)quinoline-3-carbaldehyde
PubChem CID12854442
Molecular FormulaC15H14F3NO2
Molecular Weight297.28 g/mol
Exact Mass297.10
IUPAC Name1-butyl-4-oxo-7-(trifluoromethyl)quinoline-3-carbaldehyde
SMILESCCCCn1cc(C=O)c(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C15H14F3NO2/c1-2-3-6-19-8-10(9-20)14(21)12-5-4-11(7-13(12)19)15(16,17)18/h4-5,7-9H,2-3,6H2,1H3
InChIKeyFEDDOEKGPSCDGX-UHFFFAOYSA-N
XLogP3.63
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-oxo-7-(trifluoromethyl)quinoline-3-carbaldehyde?
The IUPAC name of 1-butyl-4-oxo-7-(trifluoromethyl)quinoline-3-carbaldehyde (CID 12854442) is 1-butyl-4-oxo-7-(trifluoromethyl)quinoline-3-carbaldehyde.
What is the SMILES notation for 1-butyl-4-oxo-7-(trifluoromethyl)quinoline-3-carbaldehyde?
The canonical SMILES for 1-butyl-4-oxo-7-(trifluoromethyl)quinoline-3-carbaldehyde is CCCCn1cc(C=O)c(=O)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 1-butyl-4-oxo-7-(trifluoromethyl)quinoline-3-carbaldehyde?
The InChIKey is FEDDOEKGPSCDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO2/c1-2-3-6-19-8-10(9-20)14(21)12-5-4-11(7-13(12)19)15(16,17)18/h4-5,7-9H,2-3,6H2,1H3.
What are the key properties of 1-butyl-4-oxo-7-(trifluoromethyl)quinoline-3-carbaldehyde?
1-butyl-4-oxo-7-(trifluoromethyl)quinoline-3-carbaldehyde has a molecular weight of 297.28 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-oxo-7-(trifluoromethyl)quinoline-3-carbaldehyde is sourced from PubChem (CID 12854442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).