[3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate

C15H23F3O2 — CID 21053303

IUPAC[3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate
SMILESCC(=O)OC(C)(CC1CC2CC1C(C)C2C)C(F)(F)F
InChIInChI=1S/C15H23F3O2/c1-8-9(2)13-6-11(8)5-12(13)7-14(4,15(16,17)18)20-10(3)19/h8-9,11-13H,5-7H2,1-4H3
InChIKeyFPAKTJHXAFLREW-UHFFFAOYSA-N
MW292.34 g/mol
LogP4.19
Rot. Bonds3

About [3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate

[3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate (PubChem CID 21053303) has the molecular formula C15H23F3O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is [3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate.

Molecular Properties

Compound Name[3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate
PubChem CID21053303
Molecular FormulaC15H23F3O2
Molecular Weight292.34 g/mol
Exact Mass292.17
IUPAC Name[3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate
SMILESCC(=O)OC(C)(CC1CC2CC1C(C)C2C)C(F)(F)F
InChIInChI=1S/C15H23F3O2/c1-8-9(2)13-6-11(8)5-12(13)7-14(4,15(16,17)18)20-10(3)19/h8-9,11-13H,5-7H2,1-4H3
InChIKeyFPAKTJHXAFLREW-UHFFFAOYSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate with MolForge

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Related Compounds

Exo-methyl-bicyclo[2.2.1]heptyl trifluoroacetate
CID 129809139
(5-Fluoro-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl acetate
CID 138974184
(6-Fluoro-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl acetate
CID 138975026
Tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-fluoropropanoate
CID 20587146
Tert-butyl 2-[1,1,1,3,3,3-hexafluoro-2-(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl]oxyacetate
CID 20743958
Tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate
CID 20743959
Tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2-fluoro-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate
CID 20743960
Tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate
CID 20743962
Tert-butyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20743966
(2-Methyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 20756289
2,3-Dimethyl-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
CID 20771651
3,3,3-Trifluoropropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20771655

Frequently Asked Questions

What is the IUPAC name of [3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate?
The IUPAC name of [3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate (CID 21053303) is [3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate.
What is the SMILES notation for [3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate?
The canonical SMILES for [3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate is CC(=O)OC(C)(CC1CC2CC1C(C)C2C)C(F)(F)F.
What is the InChIKey of [3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate?
The InChIKey is FPAKTJHXAFLREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3O2/c1-8-9(2)13-6-11(8)5-12(13)7-14(4,15(16,17)18)20-10(3)19/h8-9,11-13H,5-7H2,1-4H3.
What are the key properties of [3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate?
[3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate has a molecular weight of 292.34 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate is sourced from PubChem (CID 21053303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).