ethyl 1-cyclohexyl-6,8-difluoro-4-oxo-7-(trifluoromethylsulfonyloxy)quinoline-2-carboxylate

C19H18F5NO6S — CID 19081780

IUPACethyl 1-cyclohexyl-6,8-difluoro-4-oxo-7-(trifluoromethylsulfonyloxy)quinoline-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2cc(F)c(OS(=O)(=O)C(F)(F)F)c(F)c2n1C1CCCCC1
InChIInChI=1S/C19H18F5NO6S/c1-2-30-18(27)13-9-14(26)11-8-12(20)17(31-32(28,29)19(22,23)24)15(21)16(11)25(13)10-6-4-3-5-7-10/h8-10H,2-7H2,1H3
InChIKeyXLQFYSMTENQOMM-UHFFFAOYSA-N
MW483.41 g/mol
LogP4.19
Rot. Bonds5

About ethyl 1-cyclohexyl-6,8-difluoro-4-oxo-7-(trifluoromethylsulfonyloxy)quinoline-2-carboxylate

ethyl 1-cyclohexyl-6,8-difluoro-4-oxo-7-(trifluoromethylsulfonyloxy)quinoline-2-carboxylate (PubChem CID 19081780) has the molecular formula C19H18F5NO6S and a molecular weight of 483.41 g/mol. Its IUPAC name is ethyl 1-cyclohexyl-6,8-difluoro-4-oxo-7-(trifluoromethylsulfonyloxy)quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclohexyl-6,8-difluoro-4-oxo-7-(trifluoromethylsulfonyloxy)quinoline-2-carboxylate
PubChem CID19081780
Molecular FormulaC19H18F5NO6S
Molecular Weight483.41 g/mol
Exact Mass483.08
IUPAC Nameethyl 1-cyclohexyl-6,8-difluoro-4-oxo-7-(trifluoromethylsulfonyloxy)quinoline-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2cc(F)c(OS(=O)(=O)C(F)(F)F)c(F)c2n1C1CCCCC1
InChIInChI=1S/C19H18F5NO6S/c1-2-30-18(27)13-9-14(26)11-8-12(20)17(31-32(28,29)19(22,23)24)15(21)16(11)25(13)10-6-4-3-5-7-10/h8-10H,2-7H2,1H3
InChIKeyXLQFYSMTENQOMM-UHFFFAOYSA-N
XLogP4.19
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.41
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-cyclopropyl-5,6,7,8-tetrafluoro-4-oxoquinoline-2-carboxylate
CID 59002982
ethyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate
CID 90379200
8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-2-carboxylic acid
CID 54337576
1-cyclopropyl-2-ethyl-7-fluoro-4-oxo-8-(trifluoromethylsulfonyloxy)quinoline-3-carboxylic acid
CID 87070752
diethyl 3,7-bis(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiole-2,6-dicarboxylate
CID 132516731
diethyl 1-cyclopentylpyrazole-3,5-dicarboxylate
CID 125461582
ethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate
CID 2779887
ethyl 1-cyclopropyl-8-ethenyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 19371459
ethyl 8-bromo-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 11046932
ethyl 1-cyclopropyl-6,8-difluoro-7-iodo-4-oxoquinoline-3-carboxylate
CID 10669733
1-cyclopropyl-2-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 142633412
ethyl 4-chlorosulfonyl-1-(cyclohexylmethyl)-5-methylpyrrole-2-carboxylate
CID 90036565

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclohexyl-6,8-difluoro-4-oxo-7-(trifluoromethylsulfonyloxy)quinoline-2-carboxylate?
The IUPAC name of ethyl 1-cyclohexyl-6,8-difluoro-4-oxo-7-(trifluoromethylsulfonyloxy)quinoline-2-carboxylate (CID 19081780) is ethyl 1-cyclohexyl-6,8-difluoro-4-oxo-7-(trifluoromethylsulfonyloxy)quinoline-2-carboxylate.
What is the SMILES notation for ethyl 1-cyclohexyl-6,8-difluoro-4-oxo-7-(trifluoromethylsulfonyloxy)quinoline-2-carboxylate?
The canonical SMILES for ethyl 1-cyclohexyl-6,8-difluoro-4-oxo-7-(trifluoromethylsulfonyloxy)quinoline-2-carboxylate is CCOC(=O)c1cc(=O)c2cc(F)c(OS(=O)(=O)C(F)(F)F)c(F)c2n1C1CCCCC1.
What is the InChIKey of ethyl 1-cyclohexyl-6,8-difluoro-4-oxo-7-(trifluoromethylsulfonyloxy)quinoline-2-carboxylate?
The InChIKey is XLQFYSMTENQOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F5NO6S/c1-2-30-18(27)13-9-14(26)11-8-12(20)17(31-32(28,29)19(22,23)24)15(21)16(11)25(13)10-6-4-3-5-7-10/h8-10H,2-7H2,1H3.
What are the key properties of ethyl 1-cyclohexyl-6,8-difluoro-4-oxo-7-(trifluoromethylsulfonyloxy)quinoline-2-carboxylate?
ethyl 1-cyclohexyl-6,8-difluoro-4-oxo-7-(trifluoromethylsulfonyloxy)quinoline-2-carboxylate has a molecular weight of 483.41 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclohexyl-6,8-difluoro-4-oxo-7-(trifluoromethylsulfonyloxy)quinoline-2-carboxylate is sourced from PubChem (CID 19081780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).