1-methyl-6-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-3,4-dihydroquinolin-2-one

C13H12F5NO2 — CID 63105598

IUPAC1-methyl-6-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2cc(C(O)C(F)(F)C(F)(F)F)ccc21
InChIInChI=1S/C13H12F5NO2/c1-19-9-4-2-8(6-7(9)3-5-10(19)20)11(21)12(14,15)13(16,17)18/h2,4,6,11,21H,3,5H2,1H3
InChIKeyPQLXLXRZHYOCPK-UHFFFAOYSA-N
MW309.23 g/mol
LogP2.83
Rot. Bonds2

About 1-methyl-6-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-3,4-dihydroquinolin-2-one

1-methyl-6-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-3,4-dihydroquinolin-2-one (PubChem CID 63105598) has the molecular formula C13H12F5NO2 and a molecular weight of 309.23 g/mol. Its IUPAC name is 1-methyl-6-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-methyl-6-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-3,4-dihydroquinolin-2-one
PubChem CID63105598
Molecular FormulaC13H12F5NO2
Molecular Weight309.23 g/mol
Exact Mass309.08
IUPAC Name1-methyl-6-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2cc(C(O)C(F)(F)C(F)(F)F)ccc21
InChIInChI=1S/C13H12F5NO2/c1-19-9-4-2-8(6-7(9)3-5-10(19)20)11(21)12(14,15)13(16,17)18/h2,4,6,11,21H,3,5H2,1H3
InChIKeyPQLXLXRZHYOCPK-UHFFFAOYSA-N
XLogP2.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.23
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(1-chloro-2,2,3,3,3-pentafluoropropyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 63107266
1-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)-3H-indol-2-one
CID 61087034
6-(1-amino-2-hydroxypropyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 116859555
6-(1-bromo-2,2,3,3-tetrafluoropropyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 79660832
6-(1-hydroxy-2-phenylethyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 63107073
1-methyl-6-[1-(methylamino)ethyl]-3,4-dihydroquinolin-2-one
CID 63105201
6-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 63106324
6-(1-amino-2-hydroxy-2-methylpropyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 116942089
6-(1,3-dihydroxypropyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 82291111
6-(1-hydroxybutyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 63106881
6-(1-hydroxypropan-2-yl)-1-methyl-3,4-dihydroquinolin-2-one
CID 117312785
1-methyl-5-(2,2,3,3-tetrafluoro-1-hydroxypropyl)-3H-indol-2-one
CID 79660633

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-methyl-6-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-3,4-dihydroquinolin-2-one (CID 63105598) is 1-methyl-6-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-methyl-6-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-methyl-6-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-3,4-dihydroquinolin-2-one is CN1C(=O)CCc2cc(C(O)C(F)(F)C(F)(F)F)ccc21.
What is the InChIKey of 1-methyl-6-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-3,4-dihydroquinolin-2-one?
The InChIKey is PQLXLXRZHYOCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F5NO2/c1-19-9-4-2-8(6-7(9)3-5-10(19)20)11(21)12(14,15)13(16,17)18/h2,4,6,11,21H,3,5H2,1H3.
What are the key properties of 1-methyl-6-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-3,4-dihydroquinolin-2-one?
1-methyl-6-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-3,4-dihydroquinolin-2-one has a molecular weight of 309.23 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 63105598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).