ethyl 4-oxocyclohexane-1-carboxylate;ethyl 2-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-6-carboxylate;2-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-6-carboxylic acid

C33H38F6N2O7 — CID 159146033

IUPACethyl 4-oxocyclohexane-1-carboxylate;ethyl 2-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-6-carboxylate;2-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-6-carboxylic acid
SMILESCCOC(=O)C1CCC(=O)CC1.CCOC(=O)C1CCc2nc(C(F)(F)F)ccc2C1.O=C(O)C1CCc2nc(C(F)(F)F)ccc2C1
InChIInChI=1S/C13H14F3NO2.C11H10F3NO2.C9H14O3/c1-2-19-12(18)9-3-5-10-8(7-9)4-6-11(17-10)13(14,15)16;12-11(13,14)9-4-2-6-5-7(10(16)17)1-3-8(6)15-9;1-2-12-9(11)7-3-5-8(10)6-4-7/h4,6,9H,2-3,5,7H2,1H3;2,4,7H,1,3,5H2,(H,16,17);7H,2-6H2,1H3
InChIKeyKIRPKSKCLAQSTO-UHFFFAOYSA-N
MW688.66 g/mol
LogP6.37
Rot. Bonds5

About ethyl 4-oxocyclohexane-1-carboxylate;ethyl 2-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-6-carboxylate;2-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-6-carboxylic acid

ethyl 4-oxocyclohexane-1-carboxylate;ethyl 2-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-6-carboxylate;2-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-6-carboxylic acid (PubChem CID 159146033) has the molecular formula C33H38F6N2O7 and a molecular weight of 688.66 g/mol. Its IUPAC name is ethyl 4-oxocyclohexane-1-carboxylate;ethyl 2-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-6-carboxylate;2-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-6-carboxylic acid.

Molecular Properties

Compound Nameethyl 4-oxocyclohexane-1-carboxylate;ethyl 2-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-6-carboxylate;2-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-6-carboxylic acid
PubChem CID159146033
Molecular FormulaC33H38F6N2O7
Molecular Weight688.66 g/mol
Exact Mass688.26
IUPAC Nameethyl 4-oxocyclohexane-1-carboxylate;ethyl 2-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-6-carboxylate;2-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-6-carboxylic acid
SMILESCCOC(=O)C1CCC(=O)CC1.CCOC(=O)C1CCc2nc(C(F)(F)F)ccc2C1.O=C(O)C1CCc2nc(C(F)(F)F)ccc2C1
InChIInChI=1S/C13H14F3NO2.C11H10F3NO2.C9H14O3/c1-2-19-12(18)9-3-5-10-8(7-9)4-6-11(17-10)13(14,15)16;12-11(13,14)9-4-2-6-5-7(10(16)17)1-3-8(6)15-9;1-2-12-9(11)7-3-5-8(10)6-4-7/h4,6,9H,2-3,5,7H2,1H3;2,4,7H,1,3,5H2,(H,16,17);7H,2-6H2,1H3
InChIKeyKIRPKSKCLAQSTO-UHFFFAOYSA-N
XLogP6.37
TPSA132.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.66
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-oxocyclohexane-1-carboxylate;ethyl 2-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-6-carboxylate;2-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-6-carboxylic acid with MolForge

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Related Compounds

(6R)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-5,6,7,8-tetrahydroquinoline-6-carboxylic acid
CID 58118632
ethyl 4-oxocyclohexane-1-carboxylate;toluene
CID 174392547
ethyl 6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 22002835
ethyl 3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-6-carboxylate
CID 91811780
ethyl (2R)-7-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 129389823
ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 60725743
ethyl (5S)-1-benzyl-4,5,6,7-tetrahydroindazole-5-carboxylate
CID 129354303
ethyl (5S)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate
CID 86330706
ethyl (1R)-3-oxocyclohexane-1-carboxylate
CID 6933063
ethyl 6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 90757804
propyl 4-oxocyclohexane-1-carboxylate
CID 129121656
ethyl 1-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-5-carboxylate
CID 167468218

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxocyclohexane-1-carboxylate;ethyl 2-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-6-carboxylate;2-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-6-carboxylic acid?
The IUPAC name of ethyl 4-oxocyclohexane-1-carboxylate;ethyl 2-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-6-carboxylate;2-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-6-carboxylic acid (CID 159146033) is ethyl 4-oxocyclohexane-1-carboxylate;ethyl 2-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-6-carboxylate;2-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-6-carboxylic acid.
What is the SMILES notation for ethyl 4-oxocyclohexane-1-carboxylate;ethyl 2-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-6-carboxylate;2-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-6-carboxylic acid?
The canonical SMILES for ethyl 4-oxocyclohexane-1-carboxylate;ethyl 2-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-6-carboxylate;2-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-6-carboxylic acid is CCOC(=O)C1CCC(=O)CC1.CCOC(=O)C1CCc2nc(C(F)(F)F)ccc2C1.O=C(O)C1CCc2nc(C(F)(F)F)ccc2C1.
What is the InChIKey of ethyl 4-oxocyclohexane-1-carboxylate;ethyl 2-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-6-carboxylate;2-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-6-carboxylic acid?
The InChIKey is KIRPKSKCLAQSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2.C11H10F3NO2.C9H14O3/c1-2-19-12(18)9-3-5-10-8(7-9)4-6-11(17-10)13(14,15)16;12-11(13,14)9-4-2-6-5-7(10(16)17)1-3-8(6)15-9;1-2-12-9(11)7-3-5-8(10)6-4-7/h4,6,9H,2-3,5,7H2,1H3;2,4,7H,1,3,5H2,(H,16,17);7H,2-6H2,1H3.
What are the key properties of ethyl 4-oxocyclohexane-1-carboxylate;ethyl 2-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-6-carboxylate;2-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-6-carboxylic acid?
ethyl 4-oxocyclohexane-1-carboxylate;ethyl 2-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-6-carboxylate;2-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-6-carboxylic acid has a molecular weight of 688.66 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxocyclohexane-1-carboxylate;ethyl 2-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-6-carboxylate;2-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-6-carboxylic acid is sourced from PubChem (CID 159146033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).