[5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate

C22H32F6O5 — CID 58030933

IUPAC[5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1CC2CC1CC2CC(C)(OC(=O)OC(C)(C)C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H32F6O5/c1-7-19(5,21(23,24)25)16(29)31-15-10-12-8-13(15)9-14(12)11-20(6,22(26,27)28)33-17(30)32-18(2,3)4/h12-15H,7-11H2,1-6H3
InChIKeyHILZIBWKCFFMKM-UHFFFAOYSA-N
MW490.48 g/mol
LogP6.59
Rot. Bonds6

About [5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate

[5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 58030933) has the molecular formula C22H32F6O5 and a molecular weight of 490.48 g/mol. Its IUPAC name is [5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name[5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID58030933
Molecular FormulaC22H32F6O5
Molecular Weight490.48 g/mol
Exact Mass490.22
IUPAC Name[5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1CC2CC1CC2CC(C)(OC(=O)OC(C)(C)C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H32F6O5/c1-7-19(5,21(23,24)25)16(29)31-15-10-12-8-13(15)9-14(12)11-20(6,22(26,27)28)33-17(30)32-18(2,3)4/h12-15H,7-11H2,1-6H3
InChIKeyHILZIBWKCFFMKM-UHFFFAOYSA-N
XLogP6.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.48
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of [5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate (CID 58030933) is [5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for [5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for [5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC1CC2CC1CC2CC(C)(OC(=O)OC(C)(C)C)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is HILZIBWKCFFMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F6O5/c1-7-19(5,21(23,24)25)16(29)31-15-10-12-8-13(15)9-14(12)11-20(6,22(26,27)28)33-17(30)32-18(2,3)4/h12-15H,7-11H2,1-6H3.
What are the key properties of [5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate?
[5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 490.48 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3,3,3-trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 58030933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).