2,2,2-trifluoroethyl 5,6-dimethyl-2-[2-(2-methylpropoxy)-2-oxoethyl]bicyclo[2.2.1]heptane-2-carboxylate

C18H27F3O4 — CID 58937664

IUPAC2,2,2-trifluoroethyl 5,6-dimethyl-2-[2-(2-methylpropoxy)-2-oxoethyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)COC(=O)CC1(C(=O)OCC(F)(F)F)CC2CC1C(C)C2C
InChIInChI=1S/C18H27F3O4/c1-10(2)8-24-15(22)7-17(16(23)25-9-18(19,20)21)6-13-5-14(17)12(4)11(13)3/h10-14H,5-9H2,1-4H3
InChIKeyDJGGHVSJNONUDE-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.98
Rot. Bonds6

About 2,2,2-trifluoroethyl 5,6-dimethyl-2-[2-(2-methylpropoxy)-2-oxoethyl]bicyclo[2.2.1]heptane-2-carboxylate

2,2,2-trifluoroethyl 5,6-dimethyl-2-[2-(2-methylpropoxy)-2-oxoethyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58937664) has the molecular formula C18H27F3O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 5,6-dimethyl-2-[2-(2-methylpropoxy)-2-oxoethyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 5,6-dimethyl-2-[2-(2-methylpropoxy)-2-oxoethyl]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58937664
Molecular FormulaC18H27F3O4
Molecular Weight364.40 g/mol
Exact Mass364.19
IUPAC Name2,2,2-trifluoroethyl 5,6-dimethyl-2-[2-(2-methylpropoxy)-2-oxoethyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)COC(=O)CC1(C(=O)OCC(F)(F)F)CC2CC1C(C)C2C
InChIInChI=1S/C18H27F3O4/c1-10(2)8-24-15(22)7-17(16(23)25-9-18(19,20)21)6-13-5-14(17)12(4)11(13)3/h10-14H,5-9H2,1-4H3
InChIKeyDJGGHVSJNONUDE-UHFFFAOYSA-N
XLogP3.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,2,2-trifluoroethyl 5,6-dimethyl-2-[2-(2-methylpropoxy)-2-oxoethyl]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

Dimethyl bicyclo(2.2.1)heptane-2,3-dicarboxylate
CID 288659
rac-methyl (1R,2R,4S)-6-oxo-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 165941625
Norbornane-2,3-dicarboxylic acid bis-(2-ethyl-hexyl) ester
CID 69185309
ethyl 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoate
CID 23237320
Ethyl 3-(3,3-dimethylbicyclo[2.2.1]heptan-2-yl)propanoate
CID 14201281
[1-(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate
CID 20608157
[(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate
CID 20608178
Tert-butyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20743966
4-Ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid
CID 20751087
1-O-tert-butyl 4-O-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] 3-methyl-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)butanedioate
CID 20751088
(2,2,3,3,4,4,5,5,6,6-Decafluorocyclohexyl)methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20756276
[4,4,4-Trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20756296

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 5,6-dimethyl-2-[2-(2-methylpropoxy)-2-oxoethyl]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 5,6-dimethyl-2-[2-(2-methylpropoxy)-2-oxoethyl]bicyclo[2.2.1]heptane-2-carboxylate (CID 58937664) is 2,2,2-trifluoroethyl 5,6-dimethyl-2-[2-(2-methylpropoxy)-2-oxoethyl]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 5,6-dimethyl-2-[2-(2-methylpropoxy)-2-oxoethyl]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 5,6-dimethyl-2-[2-(2-methylpropoxy)-2-oxoethyl]bicyclo[2.2.1]heptane-2-carboxylate is CC(C)COC(=O)CC1(C(=O)OCC(F)(F)F)CC2CC1C(C)C2C.
What is the InChIKey of 2,2,2-trifluoroethyl 5,6-dimethyl-2-[2-(2-methylpropoxy)-2-oxoethyl]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is DJGGHVSJNONUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3O4/c1-10(2)8-24-15(22)7-17(16(23)25-9-18(19,20)21)6-13-5-14(17)12(4)11(13)3/h10-14H,5-9H2,1-4H3.
What are the key properties of 2,2,2-trifluoroethyl 5,6-dimethyl-2-[2-(2-methylpropoxy)-2-oxoethyl]bicyclo[2.2.1]heptane-2-carboxylate?
2,2,2-trifluoroethyl 5,6-dimethyl-2-[2-(2-methylpropoxy)-2-oxoethyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 5,6-dimethyl-2-[2-(2-methylpropoxy)-2-oxoethyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58937664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).