[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 4,4-dimethyl-2-(2-methylbutan-2-yl)-2-(trifluoromethyl)hexanoate

C24H35F9O3 — CID 89361450

IUPAC[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 4,4-dimethyl-2-(2-methylbutan-2-yl)-2-(trifluoromethyl)hexanoate
SMILESCCC(C)(C)CC(C(=O)OC1CC2CC1CC2C(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(C)(C)CC
InChIInChI=1S/C24H35F9O3/c1-7-18(3,4)12-20(22(25,26)27,19(5,6)8-2)17(34)36-16-11-13-9-14(16)10-15(13)21(35,23(28,29)30)24(31,32)33/h13-16,35H,7-12H2,1-6H3
InChIKeyOHHDWKAVUAKFIS-UHFFFAOYSA-N
MW542.52 g/mol
LogP7.61
Rot. Bonds8

About [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 4,4-dimethyl-2-(2-methylbutan-2-yl)-2-(trifluoromethyl)hexanoate

[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 4,4-dimethyl-2-(2-methylbutan-2-yl)-2-(trifluoromethyl)hexanoate (PubChem CID 89361450) has the molecular formula C24H35F9O3 and a molecular weight of 542.52 g/mol. Its IUPAC name is [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 4,4-dimethyl-2-(2-methylbutan-2-yl)-2-(trifluoromethyl)hexanoate.

Molecular Properties

Compound Name[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 4,4-dimethyl-2-(2-methylbutan-2-yl)-2-(trifluoromethyl)hexanoate
PubChem CID89361450
Molecular FormulaC24H35F9O3
Molecular Weight542.52 g/mol
Exact Mass542.24
IUPAC Name[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 4,4-dimethyl-2-(2-methylbutan-2-yl)-2-(trifluoromethyl)hexanoate
SMILESCCC(C)(C)CC(C(=O)OC1CC2CC1CC2C(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(C)(C)CC
InChIInChI=1S/C24H35F9O3/c1-7-18(3,4)12-20(22(25,26)27,19(5,6)8-2)17(34)36-16-11-13-9-14(16)10-15(13)21(35,23(28,29)30)24(31,32)33/h13-16,35H,7-12H2,1-6H3
InChIKeyOHHDWKAVUAKFIS-UHFFFAOYSA-N
XLogP7.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.52
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 4,4-dimethyl-2-(2-methylbutan-2-yl)-2-(trifluoromethyl)hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 4,4-dimethyl-2-(2-methylbutan-2-yl)-2-(trifluoromethyl)hexanoate?
The IUPAC name of [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 4,4-dimethyl-2-(2-methylbutan-2-yl)-2-(trifluoromethyl)hexanoate (CID 89361450) is [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 4,4-dimethyl-2-(2-methylbutan-2-yl)-2-(trifluoromethyl)hexanoate.
What is the SMILES notation for [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 4,4-dimethyl-2-(2-methylbutan-2-yl)-2-(trifluoromethyl)hexanoate?
The canonical SMILES for [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 4,4-dimethyl-2-(2-methylbutan-2-yl)-2-(trifluoromethyl)hexanoate is CCC(C)(C)CC(C(=O)OC1CC2CC1CC2C(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(C)(C)CC.
What is the InChIKey of [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 4,4-dimethyl-2-(2-methylbutan-2-yl)-2-(trifluoromethyl)hexanoate?
The InChIKey is OHHDWKAVUAKFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F9O3/c1-7-18(3,4)12-20(22(25,26)27,19(5,6)8-2)17(34)36-16-11-13-9-14(16)10-15(13)21(35,23(28,29)30)24(31,32)33/h13-16,35H,7-12H2,1-6H3.
What are the key properties of [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 4,4-dimethyl-2-(2-methylbutan-2-yl)-2-(trifluoromethyl)hexanoate?
[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 4,4-dimethyl-2-(2-methylbutan-2-yl)-2-(trifluoromethyl)hexanoate has a molecular weight of 542.52 g/mol, XLogP of 7.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 4,4-dimethyl-2-(2-methylbutan-2-yl)-2-(trifluoromethyl)hexanoate is sourced from PubChem (CID 89361450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).