1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-nitro-3,4-dihydroquinolin-2-one

C17H12F4N2O3 — CID 170748114

IUPAC1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-nitro-3,4-dihydroquinolin-2-one
SMILESO=C1CCc2cc([N+](=O)[O-])ccc2N1Cc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C17H12F4N2O3/c18-16-11(2-1-3-13(16)17(19,20)21)9-22-14-6-5-12(23(25)26)8-10(14)4-7-15(22)24/h1-3,5-6,8H,4,7,9H2
InChIKeyUEPUSUKVDUTDGM-UHFFFAOYSA-N
MW368.29 g/mol
LogP4.23
Rot. Bonds3

About 1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-nitro-3,4-dihydroquinolin-2-one

1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-nitro-3,4-dihydroquinolin-2-one (PubChem CID 170748114) has the molecular formula C17H12F4N2O3 and a molecular weight of 368.29 g/mol. Its IUPAC name is 1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-nitro-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-nitro-3,4-dihydroquinolin-2-one
PubChem CID170748114
Molecular FormulaC17H12F4N2O3
Molecular Weight368.29 g/mol
Exact Mass368.08
IUPAC Name1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-nitro-3,4-dihydroquinolin-2-one
SMILESO=C1CCc2cc([N+](=O)[O-])ccc2N1Cc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C17H12F4N2O3/c18-16-11(2-1-3-13(16)17(19,20)21)9-22-14-6-5-12(23(25)26)8-10(14)4-7-15(22)24/h1-3,5-6,8H,4,7,9H2
InChIKeyUEPUSUKVDUTDGM-UHFFFAOYSA-N
XLogP4.23
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2-bromobenzene-5-id-1-yl)methyl]-6-nitro-3,4-dihydroquinolin-2-one;ethane;zinc;dicyanide
CID 170748671
1-(2-hydroxyethyl)-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one
CID 43509796
methyl-[2-(6-nitro-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]carbamic acid
CID 123878031
1-[3-(2-hydroxyethylamino)propyl]-6-nitro-3,4-dihydroquinolin-2-one
CID 57343560
6-nitro-1-[3-(propylamino)propyl]-3,4-dihydroquinolin-2-one
CID 61387942
1-[[1-(bromomethyl)cyclobutyl]methyl]-6-nitro-3,4-dihydroquinolin-2-one
CID 65007670
6-nitro-1-[1-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroquinolin-2-one
CID 170748345
1-[(2-amino-3-pyridinyl)methyl]-5-nitro-3H-indol-2-one
CID 62466164
1-[2-(bromomethyl)-3-methylbutyl]-6-nitro-3,4-dihydroquinolin-2-one
CID 65011642
2-(5-nitro-2-oxo-3H-indol-1-yl)acetonitrile
CID 165104212
1-[(2-chloro-5-nitrophenyl)methyl]pyrrolidine-2,5-dione
CID 43169169
7-nitro-1-(2-oxobutyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 62039969

Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-nitro-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-nitro-3,4-dihydroquinolin-2-one (CID 170748114) is 1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-nitro-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-nitro-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-nitro-3,4-dihydroquinolin-2-one is O=C1CCc2cc([N+](=O)[O-])ccc2N1Cc1cccc(C(F)(F)F)c1F.
What is the InChIKey of 1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-nitro-3,4-dihydroquinolin-2-one?
The InChIKey is UEPUSUKVDUTDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N2O3/c18-16-11(2-1-3-13(16)17(19,20)21)9-22-14-6-5-12(23(25)26)8-10(14)4-7-15(22)24/h1-3,5-6,8H,4,7,9H2.
What are the key properties of 1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-nitro-3,4-dihydroquinolin-2-one?
1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-nitro-3,4-dihydroquinolin-2-one has a molecular weight of 368.29 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-nitro-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 170748114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).