6-fluoro-1-(3-fluoro-4-nitrobenzoyl)-2-(trifluoromethyl)-2,3-dihydroquinolin-4-one

C17H9F5N2O4 — CID 134101831

IUPAC6-fluoro-1-(3-fluoro-4-nitrobenzoyl)-2-(trifluoromethyl)-2,3-dihydroquinolin-4-one
SMILESO=C1CC(C(F)(F)F)N(C(=O)c2ccc([N+](=O)[O-])c(F)c2)c2ccc(F)cc21
InChIInChI=1S/C17H9F5N2O4/c18-9-2-4-12-10(6-9)14(25)7-15(17(20,21)22)23(12)16(26)8-1-3-13(24(27)28)11(19)5-8/h1-6,15H,7H2
InChIKeyBJMLRKDETGWGMN-UHFFFAOYSA-N
MW400.26 g/mol
LogP4.04
Rot. Bonds2

About 6-fluoro-1-(3-fluoro-4-nitrobenzoyl)-2-(trifluoromethyl)-2,3-dihydroquinolin-4-one

6-fluoro-1-(3-fluoro-4-nitrobenzoyl)-2-(trifluoromethyl)-2,3-dihydroquinolin-4-one (PubChem CID 134101831) has the molecular formula C17H9F5N2O4 and a molecular weight of 400.26 g/mol. Its IUPAC name is 6-fluoro-1-(3-fluoro-4-nitrobenzoyl)-2-(trifluoromethyl)-2,3-dihydroquinolin-4-one.

Molecular Properties

Compound Name6-fluoro-1-(3-fluoro-4-nitrobenzoyl)-2-(trifluoromethyl)-2,3-dihydroquinolin-4-one
PubChem CID134101831
Molecular FormulaC17H9F5N2O4
Molecular Weight400.26 g/mol
Exact Mass400.05
IUPAC Name6-fluoro-1-(3-fluoro-4-nitrobenzoyl)-2-(trifluoromethyl)-2,3-dihydroquinolin-4-one
SMILESO=C1CC(C(F)(F)F)N(C(=O)c2ccc([N+](=O)[O-])c(F)c2)c2ccc(F)cc21
InChIInChI=1S/C17H9F5N2O4/c18-9-2-4-12-10(6-9)14(25)7-15(17(20,21)22)23(12)16(26)8-1-3-13(24(27)28)11(19)5-8/h1-6,15H,7H2
InChIKeyBJMLRKDETGWGMN-UHFFFAOYSA-N
XLogP4.04
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[6-fluoro-4-(4-fluorophenyl)imino-2-(trifluoromethyl)-2,3-dihydroquinolin-1-yl]-(3-fluoro-4-nitrophenyl)methanone
CID 134101834
6,7-difluoro-1-(4-fluorobenzoyl)-2-(trifluoromethyl)-2,3-dihydroquinolin-4-one
CID 134125542
6-fluoro-1-(3-fluoro-4-iodobenzoyl)-2-methyl-2,3-dihydroquinolin-4-one
CID 134106081
6-fluoro-2-methyl-1-(pyridine-4-carbonyl)-2,3-dihydroquinolin-4-one
CID 56695445
1-(4-ethylbenzoyl)-6-fluoro-2-methyl-2,3-dihydroquinolin-4-one
CID 134103977
(3-fluoro-4-nitrophenyl)-piperidin-1-ylmethanone
CID 62681083
3-fluoro-4-nitrobenzamide
CID 11423967
(2,6-dimethylpiperidin-1-yl)-(3-fluoro-4-nitrophenyl)methanone
CID 62682342
3-fluoro-4-nitrobenzamide;urea
CID 162262537
(3-fluoro-4-nitrophenyl)-piperazin-1-ylmethanone
CID 86004677
(3-fluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 62682000
(3-fluoro-4-nitrophenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 63762184

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-(3-fluoro-4-nitrobenzoyl)-2-(trifluoromethyl)-2,3-dihydroquinolin-4-one?
The IUPAC name of 6-fluoro-1-(3-fluoro-4-nitrobenzoyl)-2-(trifluoromethyl)-2,3-dihydroquinolin-4-one (CID 134101831) is 6-fluoro-1-(3-fluoro-4-nitrobenzoyl)-2-(trifluoromethyl)-2,3-dihydroquinolin-4-one.
What is the SMILES notation for 6-fluoro-1-(3-fluoro-4-nitrobenzoyl)-2-(trifluoromethyl)-2,3-dihydroquinolin-4-one?
The canonical SMILES for 6-fluoro-1-(3-fluoro-4-nitrobenzoyl)-2-(trifluoromethyl)-2,3-dihydroquinolin-4-one is O=C1CC(C(F)(F)F)N(C(=O)c2ccc([N+](=O)[O-])c(F)c2)c2ccc(F)cc21.
What is the InChIKey of 6-fluoro-1-(3-fluoro-4-nitrobenzoyl)-2-(trifluoromethyl)-2,3-dihydroquinolin-4-one?
The InChIKey is BJMLRKDETGWGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F5N2O4/c18-9-2-4-12-10(6-9)14(25)7-15(17(20,21)22)23(12)16(26)8-1-3-13(24(27)28)11(19)5-8/h1-6,15H,7H2.
What are the key properties of 6-fluoro-1-(3-fluoro-4-nitrobenzoyl)-2-(trifluoromethyl)-2,3-dihydroquinolin-4-one?
6-fluoro-1-(3-fluoro-4-nitrobenzoyl)-2-(trifluoromethyl)-2,3-dihydroquinolin-4-one has a molecular weight of 400.26 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-(3-fluoro-4-nitrobenzoyl)-2-(trifluoromethyl)-2,3-dihydroquinolin-4-one is sourced from PubChem (CID 134101831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).