3-acetyl-8-bromo-2-(2,4,5-trifluoroanilino)-5-(trifluoromethyl)-1H-quinolin-4-one

C18H9BrF6N2O2 — CID 134457886

IUPAC3-acetyl-8-bromo-2-(2,4,5-trifluoroanilino)-5-(trifluoromethyl)-1H-quinolin-4-one
SMILESCC(=O)c1c(Nc2cc(F)c(F)cc2F)[nH]c2c(Br)ccc(C(F)(F)F)c2c1=O
InChIInChI=1S/C18H9BrF6N2O2/c1-6(28)13-16(29)14-7(18(23,24)25)2-3-8(19)15(14)27-17(13)26-12-5-10(21)9(20)4-11(12)22/h2-5H,1H3,(H2,26,27,29)
InChIKeyPTUVSGOVLVMEOF-UHFFFAOYSA-N
MW479.17 g/mol
LogP5.67
Rot. Bonds3

About 3-acetyl-8-bromo-2-(2,4,5-trifluoroanilino)-5-(trifluoromethyl)-1H-quinolin-4-one

3-acetyl-8-bromo-2-(2,4,5-trifluoroanilino)-5-(trifluoromethyl)-1H-quinolin-4-one (PubChem CID 134457886) has the molecular formula C18H9BrF6N2O2 and a molecular weight of 479.17 g/mol. Its IUPAC name is 3-acetyl-8-bromo-2-(2,4,5-trifluoroanilino)-5-(trifluoromethyl)-1H-quinolin-4-one.

Molecular Properties

Compound Name3-acetyl-8-bromo-2-(2,4,5-trifluoroanilino)-5-(trifluoromethyl)-1H-quinolin-4-one
PubChem CID134457886
Molecular FormulaC18H9BrF6N2O2
Molecular Weight479.17 g/mol
Exact Mass477.98
IUPAC Name3-acetyl-8-bromo-2-(2,4,5-trifluoroanilino)-5-(trifluoromethyl)-1H-quinolin-4-one
SMILESCC(=O)c1c(Nc2cc(F)c(F)cc2F)[nH]c2c(Br)ccc(C(F)(F)F)c2c1=O
InChIInChI=1S/C18H9BrF6N2O2/c1-6(28)13-16(29)14-7(18(23,24)25)2-3-8(19)15(14)27-17(13)26-12-5-10(21)9(20)4-11(12)22/h2-5H,1H3,(H2,26,27,29)
InChIKeyPTUVSGOVLVMEOF-UHFFFAOYSA-N
XLogP5.67
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.17
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-8-bromo-2-(2,4,5-trifluoroanilino)-5-(trifluoromethyl)-1H-quinolin-4-one?
The IUPAC name of 3-acetyl-8-bromo-2-(2,4,5-trifluoroanilino)-5-(trifluoromethyl)-1H-quinolin-4-one (CID 134457886) is 3-acetyl-8-bromo-2-(2,4,5-trifluoroanilino)-5-(trifluoromethyl)-1H-quinolin-4-one.
What is the SMILES notation for 3-acetyl-8-bromo-2-(2,4,5-trifluoroanilino)-5-(trifluoromethyl)-1H-quinolin-4-one?
The canonical SMILES for 3-acetyl-8-bromo-2-(2,4,5-trifluoroanilino)-5-(trifluoromethyl)-1H-quinolin-4-one is CC(=O)c1c(Nc2cc(F)c(F)cc2F)[nH]c2c(Br)ccc(C(F)(F)F)c2c1=O.
What is the InChIKey of 3-acetyl-8-bromo-2-(2,4,5-trifluoroanilino)-5-(trifluoromethyl)-1H-quinolin-4-one?
The InChIKey is PTUVSGOVLVMEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9BrF6N2O2/c1-6(28)13-16(29)14-7(18(23,24)25)2-3-8(19)15(14)27-17(13)26-12-5-10(21)9(20)4-11(12)22/h2-5H,1H3,(H2,26,27,29).
What are the key properties of 3-acetyl-8-bromo-2-(2,4,5-trifluoroanilino)-5-(trifluoromethyl)-1H-quinolin-4-one?
3-acetyl-8-bromo-2-(2,4,5-trifluoroanilino)-5-(trifluoromethyl)-1H-quinolin-4-one has a molecular weight of 479.17 g/mol, XLogP of 5.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-8-bromo-2-(2,4,5-trifluoroanilino)-5-(trifluoromethyl)-1H-quinolin-4-one is sourced from PubChem (CID 134457886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).