[4-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate

C20H30F6O5 — CID 58030956

IUPAC[4-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1CCC(C(C)(OC(=O)OC(C)(C)C)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C20H30F6O5/c1-7-17(5,19(21,22)23)14(27)29-13-10-8-12(9-11-13)18(6,20(24,25)26)31-15(28)30-16(2,3)4/h12-13H,7-11H2,1-6H3
InChIKeyPMMAJEVGMMRHDP-UHFFFAOYSA-N
MW464.44 g/mol
LogP6.34
Rot. Bonds5

About [4-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate

[4-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 58030956) has the molecular formula C20H30F6O5 and a molecular weight of 464.44 g/mol. Its IUPAC name is [4-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name[4-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID58030956
Molecular FormulaC20H30F6O5
Molecular Weight464.44 g/mol
Exact Mass464.20
IUPAC Name[4-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1CCC(C(C)(OC(=O)OC(C)(C)C)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C20H30F6O5/c1-7-17(5,19(21,22)23)14(27)29-13-10-8-12(9-11-13)18(6,20(24,25)26)31-15(28)30-16(2,3)4/h12-13H,7-11H2,1-6H3
InChIKeyPMMAJEVGMMRHDP-UHFFFAOYSA-N
XLogP6.34
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.44
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of [4-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate (CID 58030956) is [4-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for [4-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for [4-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC1CCC(C(C)(OC(=O)OC(C)(C)C)C(F)(F)F)CC1)C(F)(F)F.
What is the InChIKey of [4-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is PMMAJEVGMMRHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F6O5/c1-7-17(5,19(21,22)23)14(27)29-13-10-8-12(9-11-13)18(6,20(24,25)26)31-15(28)30-16(2,3)4/h12-13H,7-11H2,1-6H3.
What are the key properties of [4-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate?
[4-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 464.44 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 58030956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).