[2-methyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate

C17H24F6O3 — CID 58205736

IUPAC[2-methyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1(C)CC2CC1C(C(C)(O)C(F)(F)F)C2)C(F)(F)F
InChIInChI=1S/C17H24F6O3/c1-5-13(2,16(18,19)20)12(24)26-14(3)8-9-6-10(14)11(7-9)15(4,25)17(21,22)23/h9-11,25H,5-8H2,1-4H3
InChIKeyLKDZCYMDAQGVRN-UHFFFAOYSA-N
MW390.36 g/mol
LogP4.63
Rot. Bonds4

About [2-methyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate

[2-methyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 58205736) has the molecular formula C17H24F6O3 and a molecular weight of 390.36 g/mol. Its IUPAC name is [2-methyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name[2-methyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID58205736
Molecular FormulaC17H24F6O3
Molecular Weight390.36 g/mol
Exact Mass390.16
IUPAC Name[2-methyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1(C)CC2CC1C(C(C)(O)C(F)(F)F)C2)C(F)(F)F
InChIInChI=1S/C17H24F6O3/c1-5-13(2,16(18,19)20)12(24)26-14(3)8-9-6-10(14)11(7-9)15(4,25)17(21,22)23/h9-11,25H,5-8H2,1-4H3
InChIKeyLKDZCYMDAQGVRN-UHFFFAOYSA-N
XLogP4.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of [2-methyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate (CID 58205736) is [2-methyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for [2-methyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for [2-methyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC1(C)CC2CC1C(C(C)(O)C(F)(F)F)C2)C(F)(F)F.
What is the InChIKey of [2-methyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is LKDZCYMDAQGVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F6O3/c1-5-13(2,16(18,19)20)12(24)26-14(3)8-9-6-10(14)11(7-9)15(4,25)17(21,22)23/h9-11,25H,5-8H2,1-4H3.
What are the key properties of [2-methyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate?
[2-methyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 390.36 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 58205736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).