6-(1-bromo-2,2,3,3-tetrafluoropropyl)-1-methyl-3,4-dihydroquinolin-2-one

C13H12BrF4NO — CID 79660832

IUPAC6-(1-bromo-2,2,3,3-tetrafluoropropyl)-1-methyl-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2cc(C(Br)C(F)(F)C(F)F)ccc21
InChIInChI=1S/C13H12BrF4NO/c1-19-9-4-2-8(6-7(9)3-5-10(19)20)11(14)13(17,18)12(15)16/h2,4,6,11-12H,3,5H2,1H3
InChIKeyZJFIKUMFFOHLBC-UHFFFAOYSA-N
MW354.14 g/mol
LogP3.93
Rot. Bonds3

About 6-(1-bromo-2,2,3,3-tetrafluoropropyl)-1-methyl-3,4-dihydroquinolin-2-one

6-(1-bromo-2,2,3,3-tetrafluoropropyl)-1-methyl-3,4-dihydroquinolin-2-one (PubChem CID 79660832) has the molecular formula C13H12BrF4NO and a molecular weight of 354.14 g/mol. Its IUPAC name is 6-(1-bromo-2,2,3,3-tetrafluoropropyl)-1-methyl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name6-(1-bromo-2,2,3,3-tetrafluoropropyl)-1-methyl-3,4-dihydroquinolin-2-one
PubChem CID79660832
Molecular FormulaC13H12BrF4NO
Molecular Weight354.14 g/mol
Exact Mass353.00
IUPAC Name6-(1-bromo-2,2,3,3-tetrafluoropropyl)-1-methyl-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2cc(C(Br)C(F)(F)C(F)F)ccc21
InChIInChI=1S/C13H12BrF4NO/c1-19-9-4-2-8(6-7(9)3-5-10(19)20)11(14)13(17,18)12(15)16/h2,4,6,11-12H,3,5H2,1H3
InChIKeyZJFIKUMFFOHLBC-UHFFFAOYSA-N
XLogP3.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.14
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1-bromo-2,2,3,3-tetrafluoropropyl)-1-methyl-3,4-dihydroquinolin-2-one?
The IUPAC name of 6-(1-bromo-2,2,3,3-tetrafluoropropyl)-1-methyl-3,4-dihydroquinolin-2-one (CID 79660832) is 6-(1-bromo-2,2,3,3-tetrafluoropropyl)-1-methyl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 6-(1-bromo-2,2,3,3-tetrafluoropropyl)-1-methyl-3,4-dihydroquinolin-2-one?
The canonical SMILES for 6-(1-bromo-2,2,3,3-tetrafluoropropyl)-1-methyl-3,4-dihydroquinolin-2-one is CN1C(=O)CCc2cc(C(Br)C(F)(F)C(F)F)ccc21.
What is the InChIKey of 6-(1-bromo-2,2,3,3-tetrafluoropropyl)-1-methyl-3,4-dihydroquinolin-2-one?
The InChIKey is ZJFIKUMFFOHLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF4NO/c1-19-9-4-2-8(6-7(9)3-5-10(19)20)11(14)13(17,18)12(15)16/h2,4,6,11-12H,3,5H2,1H3.
What are the key properties of 6-(1-bromo-2,2,3,3-tetrafluoropropyl)-1-methyl-3,4-dihydroquinolin-2-one?
6-(1-bromo-2,2,3,3-tetrafluoropropyl)-1-methyl-3,4-dihydroquinolin-2-one has a molecular weight of 354.14 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-bromo-2,2,3,3-tetrafluoropropyl)-1-methyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 79660832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).