1-butanoyl-6,7-difluoro-2,4-dihydroquinolin-3-one

C13H13F2NO2 — CID 165080232

IUPAC1-butanoyl-6,7-difluoro-2,4-dihydroquinolin-3-one
SMILESCCCC(=O)N1CC(=O)Cc2cc(F)c(F)cc21
InChIInChI=1S/C13H13F2NO2/c1-2-3-13(18)16-7-9(17)4-8-5-10(14)11(15)6-12(8)16/h5-6H,2-4,7H2,1H3
InChIKeyOAXCZEUWAWRLGQ-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.22
Rot. Bonds2

About 1-butanoyl-6,7-difluoro-2,4-dihydroquinolin-3-one

1-butanoyl-6,7-difluoro-2,4-dihydroquinolin-3-one (PubChem CID 165080232) has the molecular formula C13H13F2NO2 and a molecular weight of 253.25 g/mol. Its IUPAC name is 1-butanoyl-6,7-difluoro-2,4-dihydroquinolin-3-one.

Molecular Properties

Compound Name1-butanoyl-6,7-difluoro-2,4-dihydroquinolin-3-one
PubChem CID165080232
Molecular FormulaC13H13F2NO2
Molecular Weight253.25 g/mol
Exact Mass253.09
IUPAC Name1-butanoyl-6,7-difluoro-2,4-dihydroquinolin-3-one
SMILESCCCC(=O)N1CC(=O)Cc2cc(F)c(F)cc21
InChIInChI=1S/C13H13F2NO2/c1-2-3-13(18)16-7-9(17)4-8-5-10(14)11(15)6-12(8)16/h5-6H,2-4,7H2,1H3
InChIKeyOAXCZEUWAWRLGQ-UHFFFAOYSA-N
XLogP2.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butanoyl-6,7-difluoro-2,4-dihydroquinolin-3-one?
The IUPAC name of 1-butanoyl-6,7-difluoro-2,4-dihydroquinolin-3-one (CID 165080232) is 1-butanoyl-6,7-difluoro-2,4-dihydroquinolin-3-one.
What is the SMILES notation for 1-butanoyl-6,7-difluoro-2,4-dihydroquinolin-3-one?
The canonical SMILES for 1-butanoyl-6,7-difluoro-2,4-dihydroquinolin-3-one is CCCC(=O)N1CC(=O)Cc2cc(F)c(F)cc21.
What is the InChIKey of 1-butanoyl-6,7-difluoro-2,4-dihydroquinolin-3-one?
The InChIKey is OAXCZEUWAWRLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO2/c1-2-3-13(18)16-7-9(17)4-8-5-10(14)11(15)6-12(8)16/h5-6H,2-4,7H2,1H3.
What are the key properties of 1-butanoyl-6,7-difluoro-2,4-dihydroquinolin-3-one?
1-butanoyl-6,7-difluoro-2,4-dihydroquinolin-3-one has a molecular weight of 253.25 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butanoyl-6,7-difluoro-2,4-dihydroquinolin-3-one is sourced from PubChem (CID 165080232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).