6,8-difluoro-3-(2-methylpropanoyl)-2-(2,3,4-trifluoroanilino)-1H-quinolin-4-one

C19H13F5N2O2 — CID 147388287

IUPAC6,8-difluoro-3-(2-methylpropanoyl)-2-(2,3,4-trifluoroanilino)-1H-quinolin-4-one
SMILESCC(C)C(=O)c1c(Nc2ccc(F)c(F)c2F)[nH]c2c(F)cc(F)cc2c1=O
InChIInChI=1S/C19H13F5N2O2/c1-7(2)17(27)13-18(28)9-5-8(20)6-11(22)16(9)26-19(13)25-12-4-3-10(21)14(23)15(12)24/h3-7H,1-2H3,(H2,25,26,28)
InChIKeyDMIXYWAIQQRKNT-UHFFFAOYSA-N
MW396.32 g/mol
LogP4.81
Rot. Bonds4

About 6,8-difluoro-3-(2-methylpropanoyl)-2-(2,3,4-trifluoroanilino)-1H-quinolin-4-one

6,8-difluoro-3-(2-methylpropanoyl)-2-(2,3,4-trifluoroanilino)-1H-quinolin-4-one (PubChem CID 147388287) has the molecular formula C19H13F5N2O2 and a molecular weight of 396.32 g/mol. Its IUPAC name is 6,8-difluoro-3-(2-methylpropanoyl)-2-(2,3,4-trifluoroanilino)-1H-quinolin-4-one.

Molecular Properties

Compound Name6,8-difluoro-3-(2-methylpropanoyl)-2-(2,3,4-trifluoroanilino)-1H-quinolin-4-one
PubChem CID147388287
Molecular FormulaC19H13F5N2O2
Molecular Weight396.32 g/mol
Exact Mass396.09
IUPAC Name6,8-difluoro-3-(2-methylpropanoyl)-2-(2,3,4-trifluoroanilino)-1H-quinolin-4-one
SMILESCC(C)C(=O)c1c(Nc2ccc(F)c(F)c2F)[nH]c2c(F)cc(F)cc2c1=O
InChIInChI=1S/C19H13F5N2O2/c1-7(2)17(27)13-18(28)9-5-8(20)6-11(22)16(9)26-19(13)25-12-4-3-10(21)14(23)15(12)24/h3-7H,1-2H3,(H2,25,26,28)
InChIKeyDMIXYWAIQQRKNT-UHFFFAOYSA-N
XLogP4.81
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6-Fluoro-2-methylquinolin-4-ol
CID 85184
Kuc100229
CID 9547783
4-Quinolinol, 2-amino-
CID 594793
5,7-difluoro-3-heptyl-2-methyl-1H-quinolin-4-one
CID 46234681
2-[4-[(4-fluorophenyl)methyl]phenyl]-3-methyl-1H-quinolin-4-one
CID 56965335
5,7-difluoro-2-methyl-3-undecyl-1H-quinolin-4-one
CID 67016340
2-(3-fluorophenyl)-1H-quinolin-4-one
CID 9547807
Quinacridonequinone
CID 73920
N-(1-ethyl-4-oxo-3-phenylquinolin-2-yl)-2-methylpropanamide
CID 1868952
2-methyl-N-[1-methyl-3-(4-methylphenyl)-4-oxoquinolin-2-yl]propanamide
CID 4900317
2-methyl-3-[(E)-3-phenylprop-2-enoyl]-1H-quinolin-4-one
CID 5350830
2-[4-(trifluoromethyl)phenyl]-1H-quinolin-4-one
CID 10266162

Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-3-(2-methylpropanoyl)-2-(2,3,4-trifluoroanilino)-1H-quinolin-4-one?
The IUPAC name of 6,8-difluoro-3-(2-methylpropanoyl)-2-(2,3,4-trifluoroanilino)-1H-quinolin-4-one (CID 147388287) is 6,8-difluoro-3-(2-methylpropanoyl)-2-(2,3,4-trifluoroanilino)-1H-quinolin-4-one.
What is the SMILES notation for 6,8-difluoro-3-(2-methylpropanoyl)-2-(2,3,4-trifluoroanilino)-1H-quinolin-4-one?
The canonical SMILES for 6,8-difluoro-3-(2-methylpropanoyl)-2-(2,3,4-trifluoroanilino)-1H-quinolin-4-one is CC(C)C(=O)c1c(Nc2ccc(F)c(F)c2F)[nH]c2c(F)cc(F)cc2c1=O.
What is the InChIKey of 6,8-difluoro-3-(2-methylpropanoyl)-2-(2,3,4-trifluoroanilino)-1H-quinolin-4-one?
The InChIKey is DMIXYWAIQQRKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F5N2O2/c1-7(2)17(27)13-18(28)9-5-8(20)6-11(22)16(9)26-19(13)25-12-4-3-10(21)14(23)15(12)24/h3-7H,1-2H3,(H2,25,26,28).
What are the key properties of 6,8-difluoro-3-(2-methylpropanoyl)-2-(2,3,4-trifluoroanilino)-1H-quinolin-4-one?
6,8-difluoro-3-(2-methylpropanoyl)-2-(2,3,4-trifluoroanilino)-1H-quinolin-4-one has a molecular weight of 396.32 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-3-(2-methylpropanoyl)-2-(2,3,4-trifluoroanilino)-1H-quinolin-4-one is sourced from PubChem (CID 147388287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).