[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 4-ethyl-2,3,6-trimethylbicyclo[3.2.1]octane-6-carboxylate

C20H30F6O3 — CID 118227725

IUPAC[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 4-ethyl-2,3,6-trimethylbicyclo[3.2.1]octane-6-carboxylate
SMILESCCC1C(C)C(C)C2CC1C(C)(C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C20H30F6O3/c1-7-13-11(3)10(2)12-8-14(13)17(6,9-12)15(27)29-16(4,5)18(28,19(21,22)23)20(24,25)26/h10-14,28H,7-9H2,1-6H3
InChIKeyHEQFFADFJVRLTL-UHFFFAOYSA-N
MW432.45 g/mol
LogP5.51
Rot. Bonds4

About [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 4-ethyl-2,3,6-trimethylbicyclo[3.2.1]octane-6-carboxylate

[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 4-ethyl-2,3,6-trimethylbicyclo[3.2.1]octane-6-carboxylate (PubChem CID 118227725) has the molecular formula C20H30F6O3 and a molecular weight of 432.45 g/mol. Its IUPAC name is [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 4-ethyl-2,3,6-trimethylbicyclo[3.2.1]octane-6-carboxylate.

Molecular Properties

Compound Name[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 4-ethyl-2,3,6-trimethylbicyclo[3.2.1]octane-6-carboxylate
PubChem CID118227725
Molecular FormulaC20H30F6O3
Molecular Weight432.45 g/mol
Exact Mass432.21
IUPAC Name[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 4-ethyl-2,3,6-trimethylbicyclo[3.2.1]octane-6-carboxylate
SMILESCCC1C(C)C(C)C2CC1C(C)(C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C20H30F6O3/c1-7-13-11(3)10(2)12-8-14(13)17(6,9-12)15(27)29-16(4,5)18(28,19(21,22)23)20(24,25)26/h10-14,28H,7-9H2,1-6H3
InChIKeyHEQFFADFJVRLTL-UHFFFAOYSA-N
XLogP5.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.45
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 4-ethyl-2,3,6-trimethylbicyclo[3.2.1]octane-6-carboxylate with MolForge

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Related Compounds

1,1,1-trifluoro-3-(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methylpropan-2-ol
CID 58051828
tert-butyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate
CID 91197110
[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] (2S)-2-iodo-2-(2-methyl-1,3-diazetidin-2-yl)propanoate
CID 162612840
[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 59203933
[1-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate
CID 159914970
[1-cyclopentyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 90998958
[4,4,4-trifluoro-3-hydroxy-1-[(7R)-7-methyl-4-tricyclo[3.3.1.01,3]nonanyl]-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(2-methyl-1,3-diazetidin-2-yl)propanoate
CID 162612626
[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 23593422
[4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2-methylidenebutanoate
CID 59217566
trimethylsilyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 58879115
2-(2,5-difluoro-6-methyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methane;1,2,2-trifluoropropane
CID 159834698
difluoromethane;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;fluoroethane;fluoromethane;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate
CID 91237394

Frequently Asked Questions

What is the IUPAC name of [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 4-ethyl-2,3,6-trimethylbicyclo[3.2.1]octane-6-carboxylate?
The IUPAC name of [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 4-ethyl-2,3,6-trimethylbicyclo[3.2.1]octane-6-carboxylate (CID 118227725) is [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 4-ethyl-2,3,6-trimethylbicyclo[3.2.1]octane-6-carboxylate.
What is the SMILES notation for [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 4-ethyl-2,3,6-trimethylbicyclo[3.2.1]octane-6-carboxylate?
The canonical SMILES for [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 4-ethyl-2,3,6-trimethylbicyclo[3.2.1]octane-6-carboxylate is CCC1C(C)C(C)C2CC1C(C)(C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)C2.
What is the InChIKey of [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 4-ethyl-2,3,6-trimethylbicyclo[3.2.1]octane-6-carboxylate?
The InChIKey is HEQFFADFJVRLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F6O3/c1-7-13-11(3)10(2)12-8-14(13)17(6,9-12)15(27)29-16(4,5)18(28,19(21,22)23)20(24,25)26/h10-14,28H,7-9H2,1-6H3.
What are the key properties of [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 4-ethyl-2,3,6-trimethylbicyclo[3.2.1]octane-6-carboxylate?
[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 4-ethyl-2,3,6-trimethylbicyclo[3.2.1]octane-6-carboxylate has a molecular weight of 432.45 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 4-ethyl-2,3,6-trimethylbicyclo[3.2.1]octane-6-carboxylate is sourced from PubChem (CID 118227725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).