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

C18H15F3N2O3 — CID 170748345

IUPAC6-nitro-1-[1-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroquinolin-2-one
SMILESCC(c1cccc(C(F)(F)F)c1)N1C(=O)CCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H15F3N2O3/c1-11(12-3-2-4-14(9-12)18(19,20)21)22-16-7-6-15(23(25)26)10-13(16)5-8-17(22)24/h2-4,6-7,9-11H,5,8H2,1H3
InChIKeyYZCGSLOQZGPQDY-UHFFFAOYSA-N
MW364.32 g/mol
LogP4.65
Rot. Bonds3

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

6-nitro-1-[1-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroquinolin-2-one (PubChem CID 170748345) has the molecular formula C18H15F3N2O3 and a molecular weight of 364.32 g/mol. Its IUPAC name is 6-nitro-1-[1-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name6-nitro-1-[1-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroquinolin-2-one
PubChem CID170748345
Molecular FormulaC18H15F3N2O3
Molecular Weight364.32 g/mol
Exact Mass364.10
IUPAC Name6-nitro-1-[1-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroquinolin-2-one
SMILESCC(c1cccc(C(F)(F)F)c1)N1C(=O)CCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H15F3N2O3/c1-11(12-3-2-4-14(9-12)18(19,20)21)22-16-7-6-15(23(25)26)10-13(16)5-8-17(22)24/h2-4,6-7,9-11H,5,8H2,1H3
InChIKeyYZCGSLOQZGPQDY-UHFFFAOYSA-N
XLogP4.65
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 54.65
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

7-nitro-4-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,4-benzoxazin-3-one
CID 170748009
6-nitro-1-(1-phenylpropyl)-3,4-dihydroquinolin-2-one
CID 170748239
1-(1-ethoxyethyl)-6-nitro-3,4-dihydroquinolin-2-one
CID 126505110
1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-nitro-3,4-dihydroquinolin-2-one
CID 170748114
4-nitro-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]iminomethyl]phenolate
CID 7610586
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487
1-[2-(bromomethyl)-3-methylbutyl]-6-nitro-3,4-dihydroquinolin-2-one
CID 65011642
3-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 112764046
N-cyclopropyl-2-(5-nitro-2-oxo-1-pyridinyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 55665423
1-(1-cyclopentylethyl)-7-(trifluoromethyl)-3,4-dihydroquinolin-2-one
CID 178034181
1-tert-butyl-3-[1-[1-(3-chlorophenyl)ethyl]-2-oxo-3,4-dihydroquinolin-6-yl]urea
CID 170748090
1-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrazole
CID 141400158

Frequently Asked Questions

What is the IUPAC name of 6-nitro-1-[1-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroquinolin-2-one?
The IUPAC name of 6-nitro-1-[1-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroquinolin-2-one (CID 170748345) is 6-nitro-1-[1-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 6-nitro-1-[1-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroquinolin-2-one?
The canonical SMILES for 6-nitro-1-[1-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroquinolin-2-one is CC(c1cccc(C(F)(F)F)c1)N1C(=O)CCc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 6-nitro-1-[1-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroquinolin-2-one?
The InChIKey is YZCGSLOQZGPQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O3/c1-11(12-3-2-4-14(9-12)18(19,20)21)22-16-7-6-15(23(25)26)10-13(16)5-8-17(22)24/h2-4,6-7,9-11H,5,8H2,1H3.
What are the key properties of 6-nitro-1-[1-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroquinolin-2-one?
6-nitro-1-[1-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroquinolin-2-one has a molecular weight of 364.32 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1-[1-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 170748345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).