3-acetyl-6-chloro-2-propan-2-ylimino-8-(trifluoromethyl)-1H-quinolin-4-one

C15H14ClF3N2O2 — CID 142678706

IUPAC3-acetyl-6-chloro-2-propan-2-ylimino-8-(trifluoromethyl)-1H-quinolin-4-one
SMILESCC(=O)C1C(=O)c2cc(Cl)cc(C(F)(F)F)c2N/C1=N\C(C)C
InChIInChI=1S/C15H14ClF3N2O2/c1-6(2)20-14-11(7(3)22)13(23)9-4-8(16)5-10(12(9)21-14)15(17,18)19/h4-6,11H,1-3H3,(H,20,21)
InChIKeyIPLWUKRNHYQXKK-UHFFFAOYSA-N
MW346.74 g/mol
LogP3.98
Rot. Bonds2

About 3-acetyl-6-chloro-2-propan-2-ylimino-8-(trifluoromethyl)-1H-quinolin-4-one

3-acetyl-6-chloro-2-propan-2-ylimino-8-(trifluoromethyl)-1H-quinolin-4-one (PubChem CID 142678706) has the molecular formula C15H14ClF3N2O2 and a molecular weight of 346.74 g/mol. Its IUPAC name is 3-acetyl-6-chloro-2-propan-2-ylimino-8-(trifluoromethyl)-1H-quinolin-4-one.

Molecular Properties

Compound Name3-acetyl-6-chloro-2-propan-2-ylimino-8-(trifluoromethyl)-1H-quinolin-4-one
PubChem CID142678706
Molecular FormulaC15H14ClF3N2O2
Molecular Weight346.74 g/mol
Exact Mass346.07
IUPAC Name3-acetyl-6-chloro-2-propan-2-ylimino-8-(trifluoromethyl)-1H-quinolin-4-one
SMILESCC(=O)C1C(=O)c2cc(Cl)cc(C(F)(F)F)c2N/C1=N\C(C)C
InChIInChI=1S/C15H14ClF3N2O2/c1-6(2)20-14-11(7(3)22)13(23)9-4-8(16)5-10(12(9)21-14)15(17,18)19/h4-6,11H,1-3H3,(H,20,21)
InChIKeyIPLWUKRNHYQXKK-UHFFFAOYSA-N
XLogP3.98
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.74
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-chloro-7-(trifluoromethyl)-1H-indole-2,3-dione
CID 16793230
6-chloro-3-(2-methylpropanoyl)-2-methylsulfinyl-8-(trifluoromethyl)-3H-quinolin-4-one
CID 142678985
N-[2,4-dichloro-6-(trifluoromethyl)phenyl]acetamide
CID 166487924
2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid
CID 117454100
2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]-2-oxoacetic acid
CID 117454085
4-chloro-2-methyl-6-(trifluoromethyl)benzamide
CID 171004117
[6-chloro-3-(2-methylpropanoyl)-2-oxo-8-(trifluoromethyl)-1H-quinolin-4-yl] methyl sulfate
CID 19708595
[4-chloro-2-(trifluoromethyl)phenyl] acetate
CID 118592870
5-chloro-2-(difluoromethyl)-1,3-bis(trifluoromethyl)benzene
CID 119001959
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 82134049
1-[4-chloro-2-(trifluoromethyl)phenyl]-2-methoxypropan-1-one
CID 134400354
3-bromo-4-[4-chloro-2-(trifluoromethyl)phenyl]butan-2-one
CID 55071546

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-chloro-2-propan-2-ylimino-8-(trifluoromethyl)-1H-quinolin-4-one?
The IUPAC name of 3-acetyl-6-chloro-2-propan-2-ylimino-8-(trifluoromethyl)-1H-quinolin-4-one (CID 142678706) is 3-acetyl-6-chloro-2-propan-2-ylimino-8-(trifluoromethyl)-1H-quinolin-4-one.
What is the SMILES notation for 3-acetyl-6-chloro-2-propan-2-ylimino-8-(trifluoromethyl)-1H-quinolin-4-one?
The canonical SMILES for 3-acetyl-6-chloro-2-propan-2-ylimino-8-(trifluoromethyl)-1H-quinolin-4-one is CC(=O)C1C(=O)c2cc(Cl)cc(C(F)(F)F)c2N/C1=N\C(C)C.
What is the InChIKey of 3-acetyl-6-chloro-2-propan-2-ylimino-8-(trifluoromethyl)-1H-quinolin-4-one?
The InChIKey is IPLWUKRNHYQXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N2O2/c1-6(2)20-14-11(7(3)22)13(23)9-4-8(16)5-10(12(9)21-14)15(17,18)19/h4-6,11H,1-3H3,(H,20,21).
What are the key properties of 3-acetyl-6-chloro-2-propan-2-ylimino-8-(trifluoromethyl)-1H-quinolin-4-one?
3-acetyl-6-chloro-2-propan-2-ylimino-8-(trifluoromethyl)-1H-quinolin-4-one has a molecular weight of 346.74 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-chloro-2-propan-2-ylimino-8-(trifluoromethyl)-1H-quinolin-4-one is sourced from PubChem (CID 142678706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).