2-diazo-1-[3-(trifluoromethyl)quinolin-6-yl]ethanone;methane;3-(trifluoromethyl)quinoline-6-carboxylic acid

C25H20F6N4O3 — CID 157051738

IUPAC2-diazo-1-[3-(trifluoromethyl)quinolin-6-yl]ethanone;methane;3-(trifluoromethyl)quinoline-6-carboxylic acid
SMILESC.C.O=C(O)c1ccc2ncc(C(F)(F)F)cc2c1.[N-]=[N+]=CC(=O)c1ccc2ncc(C(F)(F)F)cc2c1
InChIInChI=1S/C12H6F3N3O.C11H6F3NO2.2CH4/c13-12(14,15)9-4-8-3-7(11(19)6-18-16)1-2-10(8)17-5-9;12-11(13,14)8-4-7-3-6(10(16)17)1-2-9(7)15-5-8;;/h1-6H;1-5H,(H,16,17);2*1H4
InChIKeyAAHCONVSTGKRIT-UHFFFAOYSA-N
MW538.45 g/mol
LogP6.96
Rot. Bonds3

About 2-diazo-1-[3-(trifluoromethyl)quinolin-6-yl]ethanone;methane;3-(trifluoromethyl)quinoline-6-carboxylic acid

2-diazo-1-[3-(trifluoromethyl)quinolin-6-yl]ethanone;methane;3-(trifluoromethyl)quinoline-6-carboxylic acid (PubChem CID 157051738) has the molecular formula C25H20F6N4O3 and a molecular weight of 538.45 g/mol. Its IUPAC name is 2-diazo-1-[3-(trifluoromethyl)quinolin-6-yl]ethanone;methane;3-(trifluoromethyl)quinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-diazo-1-[3-(trifluoromethyl)quinolin-6-yl]ethanone;methane;3-(trifluoromethyl)quinoline-6-carboxylic acid
PubChem CID157051738
Molecular FormulaC25H20F6N4O3
Molecular Weight538.45 g/mol
Exact Mass538.14
IUPAC Name2-diazo-1-[3-(trifluoromethyl)quinolin-6-yl]ethanone;methane;3-(trifluoromethyl)quinoline-6-carboxylic acid
SMILESC.C.O=C(O)c1ccc2ncc(C(F)(F)F)cc2c1.[N-]=[N+]=CC(=O)c1ccc2ncc(C(F)(F)F)cc2c1
InChIInChI=1S/C12H6F3N3O.C11H6F3NO2.2CH4/c13-12(14,15)9-4-8-3-7(11(19)6-18-16)1-2-10(8)17-5-9;12-11(13,14)8-4-7-3-6(10(16)17)1-2-9(7)15-5-8;;/h1-6H;1-5H,(H,16,17);2*1H4
InChIKeyAAHCONVSTGKRIT-UHFFFAOYSA-N
XLogP6.96
TPSA116.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.45
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-diazo-1-[3-(trifluoromethyl)quinolin-6-yl]ethanone;methane;3-(trifluoromethyl)quinoline-6-carboxylic acid?
The IUPAC name of 2-diazo-1-[3-(trifluoromethyl)quinolin-6-yl]ethanone;methane;3-(trifluoromethyl)quinoline-6-carboxylic acid (CID 157051738) is 2-diazo-1-[3-(trifluoromethyl)quinolin-6-yl]ethanone;methane;3-(trifluoromethyl)quinoline-6-carboxylic acid.
What is the SMILES notation for 2-diazo-1-[3-(trifluoromethyl)quinolin-6-yl]ethanone;methane;3-(trifluoromethyl)quinoline-6-carboxylic acid?
The canonical SMILES for 2-diazo-1-[3-(trifluoromethyl)quinolin-6-yl]ethanone;methane;3-(trifluoromethyl)quinoline-6-carboxylic acid is C.C.O=C(O)c1ccc2ncc(C(F)(F)F)cc2c1.[N-]=[N+]=CC(=O)c1ccc2ncc(C(F)(F)F)cc2c1.
What is the InChIKey of 2-diazo-1-[3-(trifluoromethyl)quinolin-6-yl]ethanone;methane;3-(trifluoromethyl)quinoline-6-carboxylic acid?
The InChIKey is AAHCONVSTGKRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3N3O.C11H6F3NO2.2CH4/c13-12(14,15)9-4-8-3-7(11(19)6-18-16)1-2-10(8)17-5-9;12-11(13,14)8-4-7-3-6(10(16)17)1-2-9(7)15-5-8;;/h1-6H;1-5H,(H,16,17);2*1H4.
What are the key properties of 2-diazo-1-[3-(trifluoromethyl)quinolin-6-yl]ethanone;methane;3-(trifluoromethyl)quinoline-6-carboxylic acid?
2-diazo-1-[3-(trifluoromethyl)quinolin-6-yl]ethanone;methane;3-(trifluoromethyl)quinoline-6-carboxylic acid has a molecular weight of 538.45 g/mol, XLogP of 6.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-1-[3-(trifluoromethyl)quinolin-6-yl]ethanone;methane;3-(trifluoromethyl)quinoline-6-carboxylic acid is sourced from PubChem (CID 157051738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).