3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)quinoxalin-2-one;1-(2,2-difluoroethyl)-3-(4-fluorophenyl)quinoxalin-2-one;1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one

C49H31ClF12N6O3 — CID 160569818

IUPAC3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)quinoxalin-2-one;1-(2,2-difluoroethyl)-3-(4-fluorophenyl)quinoxalin-2-one;1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one
SMILESO=c1c(-c2ccc(C(F)(F)F)cc2)nc2ccccc2n1CC(F)(F)F.O=c1c(-c2ccc(Cl)cc2)nc2ccccc2n1CC(F)(F)F.O=c1c(-c2ccc(F)cc2)nc2ccccc2n1CC(F)F
InChIInChI=1S/C17H10F6N2O.C16H10ClF3N2O.C16H11F3N2O/c18-16(19,20)9-25-13-4-2-1-3-12(13)24-14(15(25)26)10-5-7-11(8-6-10)17(21,22)23;17-11-7-5-10(6-8-11)14-15(23)22(9-16(18,19)20)13-4-2-1-3-12(13)21-14;17-11-7-5-10(6-8-11)15-16(22)21(9-14(18)19)13-4-2-1-3-12(13)20-15/h1-8H,9H2;1-8H,9H2;1-8,14H,9H2
InChIKeyRAJZPZSBRMQDSN-UHFFFAOYSA-N
MW1015.25 g/mol
LogP12.39
Rot. Bonds7

About 3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)quinoxalin-2-one;1-(2,2-difluoroethyl)-3-(4-fluorophenyl)quinoxalin-2-one;1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one

3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)quinoxalin-2-one;1-(2,2-difluoroethyl)-3-(4-fluorophenyl)quinoxalin-2-one;1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one (PubChem CID 160569818) has the molecular formula C49H31ClF12N6O3 and a molecular weight of 1015.25 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)quinoxalin-2-one;1-(2,2-difluoroethyl)-3-(4-fluorophenyl)quinoxalin-2-one;1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)quinoxalin-2-one;1-(2,2-difluoroethyl)-3-(4-fluorophenyl)quinoxalin-2-one;1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one
PubChem CID160569818
Molecular FormulaC49H31ClF12N6O3
Molecular Weight1015.25 g/mol
Exact Mass1014.20
IUPAC Name3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)quinoxalin-2-one;1-(2,2-difluoroethyl)-3-(4-fluorophenyl)quinoxalin-2-one;1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one
SMILESO=c1c(-c2ccc(C(F)(F)F)cc2)nc2ccccc2n1CC(F)(F)F.O=c1c(-c2ccc(Cl)cc2)nc2ccccc2n1CC(F)(F)F.O=c1c(-c2ccc(F)cc2)nc2ccccc2n1CC(F)F
InChIInChI=1S/C17H10F6N2O.C16H10ClF3N2O.C16H11F3N2O/c18-16(19,20)9-25-13-4-2-1-3-12(13)24-14(15(25)26)10-5-7-11(8-6-10)17(21,22)23;17-11-7-5-10(6-8-11)14-15(23)22(9-16(18,19)20)13-4-2-1-3-12(13)21-14;17-11-7-5-10(6-8-11)15-16(22)21(9-14(18)19)13-4-2-1-3-12(13)20-15/h1-8H,9H2;1-8H,9H2;1-8,14H,9H2
InChIKeyRAJZPZSBRMQDSN-UHFFFAOYSA-N
XLogP12.39
TPSA104.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.25
LogP ≤ 512.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)quinoxalin-2-one;1-(2,2-difluoroethyl)-3-(4-fluorophenyl)quinoxalin-2-one;1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one with MolForge

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Related Compounds

3-[(4-chlorophenyl)methyl]-1-ethylquinoxalin-2-one;3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)quinoxalin-2-one;1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one
CID 161245359
2-(4-chlorophenyl)-4-(2-hydroxyethyl)pyrido[2,3-b]pyrazin-3-one;2-(4-fluorophenyl)-4-(2-hydroxyethyl)pyrido[2,3-b]pyrazin-3-one
CID 157216707
2-(4-chlorophenyl)-4-(3-hydroxypropyl)pyrido[2,3-b]pyrazin-3-one;2-(4-fluorophenyl)-4-(3-hydroxypropyl)pyrido[2,3-b]pyrazin-3-one;4-(2-hydroxyethyl)-2-phenylpyrido[2,3-b]pyrazin-3-one
CID 158140434
1-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)benzimidazole
CID 1472616
N-[(2R)-butan-2-yl]-4-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]benzamide
CID 92898885
2-(5-chloro-2-fluorophenyl)-3-(4-fluorophenyl)quinoxaline
CID 123994326
1-(methylsulfanylmethyl)-3-phenylquinoxalin-2-one
CID 56693755
3-phenyl-1-prop-2-enylquinoxalin-2-one
CID 67231173
4-[5-(4-chlorophenyl)-2-(2,6-dichlorophenyl)-1-(2,2,2-trifluoroethyl)imidazol-4-yl]pyridine
CID 11648707
2-[2-[4-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetonitrile
CID 39151520
1-[(3-chlorophenyl)methyl]-2-(4-fluorophenyl)benzimidazole
CID 19243208
(4R)-4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 25345342

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)quinoxalin-2-one;1-(2,2-difluoroethyl)-3-(4-fluorophenyl)quinoxalin-2-one;1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one?
The IUPAC name of 3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)quinoxalin-2-one;1-(2,2-difluoroethyl)-3-(4-fluorophenyl)quinoxalin-2-one;1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one (CID 160569818) is 3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)quinoxalin-2-one;1-(2,2-difluoroethyl)-3-(4-fluorophenyl)quinoxalin-2-one;1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)quinoxalin-2-one;1-(2,2-difluoroethyl)-3-(4-fluorophenyl)quinoxalin-2-one;1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)quinoxalin-2-one;1-(2,2-difluoroethyl)-3-(4-fluorophenyl)quinoxalin-2-one;1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one is O=c1c(-c2ccc(C(F)(F)F)cc2)nc2ccccc2n1CC(F)(F)F.O=c1c(-c2ccc(Cl)cc2)nc2ccccc2n1CC(F)(F)F.O=c1c(-c2ccc(F)cc2)nc2ccccc2n1CC(F)F.
What is the InChIKey of 3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)quinoxalin-2-one;1-(2,2-difluoroethyl)-3-(4-fluorophenyl)quinoxalin-2-one;1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one?
The InChIKey is RAJZPZSBRMQDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6N2O.C16H10ClF3N2O.C16H11F3N2O/c18-16(19,20)9-25-13-4-2-1-3-12(13)24-14(15(25)26)10-5-7-11(8-6-10)17(21,22)23;17-11-7-5-10(6-8-11)14-15(23)22(9-16(18,19)20)13-4-2-1-3-12(13)21-14;17-11-7-5-10(6-8-11)15-16(22)21(9-14(18)19)13-4-2-1-3-12(13)20-15/h1-8H,9H2;1-8H,9H2;1-8,14H,9H2.
What are the key properties of 3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)quinoxalin-2-one;1-(2,2-difluoroethyl)-3-(4-fluorophenyl)quinoxalin-2-one;1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one?
3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)quinoxalin-2-one;1-(2,2-difluoroethyl)-3-(4-fluorophenyl)quinoxalin-2-one;1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one has a molecular weight of 1015.25 g/mol, XLogP of 12.39, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)quinoxalin-2-one;1-(2,2-difluoroethyl)-3-(4-fluorophenyl)quinoxalin-2-one;1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one is sourced from PubChem (CID 160569818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).