1-benzyl-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one

C22H15F3N2O — CID 129286586

IUPAC1-benzyl-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one
SMILESO=c1c(-c2ccc(C(F)(F)F)cc2)nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C22H15F3N2O/c23-22(24,25)17-12-10-16(11-13-17)20-21(28)27(14-15-6-2-1-3-7-15)19-9-5-4-8-18(19)26-20/h1-13H,14H2
InChIKeyITLKFOYGEFCVSK-UHFFFAOYSA-N
MW380.37 g/mol
LogP5.13
Rot. Bonds3

About 1-benzyl-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one

1-benzyl-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one (PubChem CID 129286586) has the molecular formula C22H15F3N2O and a molecular weight of 380.37 g/mol. Its IUPAC name is 1-benzyl-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one.

Molecular Properties

Compound Name1-benzyl-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one
PubChem CID129286586
Molecular FormulaC22H15F3N2O
Molecular Weight380.37 g/mol
Exact Mass380.11
IUPAC Name1-benzyl-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one
SMILESO=c1c(-c2ccc(C(F)(F)F)cc2)nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C22H15F3N2O/c23-22(24,25)17-12-10-16(11-13-17)20-21(28)27(14-15-6-2-1-3-7-15)19-9-5-4-8-18(19)26-20/h1-13H,14H2
InChIKeyITLKFOYGEFCVSK-UHFFFAOYSA-N
XLogP5.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.37
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one?
The IUPAC name of 1-benzyl-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one (CID 129286586) is 1-benzyl-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one.
What is the SMILES notation for 1-benzyl-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one?
The canonical SMILES for 1-benzyl-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one is O=c1c(-c2ccc(C(F)(F)F)cc2)nc2ccccc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one?
The InChIKey is ITLKFOYGEFCVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O/c23-22(24,25)17-12-10-16(11-13-17)20-21(28)27(14-15-6-2-1-3-7-15)19-9-5-4-8-18(19)26-20/h1-13H,14H2.
What are the key properties of 1-benzyl-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one?
1-benzyl-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one has a molecular weight of 380.37 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one is sourced from PubChem (CID 129286586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).