[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate

C15H19F9O3 — CID 20826513

IUPAC[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C15H19F9O3/c1-3-11(2,13(16,17)18)10(25)27-9-6-4-8(5-7-9)12(26,14(19,20)21)15(22,23)24/h8-9,26H,3-7H2,1-2H3
InChIKeyUOEDETSKCZFCOD-UHFFFAOYSA-N
MW418.30 g/mol
LogP4.92
Rot. Bonds4

About [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate

[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 20826513) has the molecular formula C15H19F9O3 and a molecular weight of 418.30 g/mol. Its IUPAC name is [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID20826513
Molecular FormulaC15H19F9O3
Molecular Weight418.30 g/mol
Exact Mass418.12
IUPAC Name[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C15H19F9O3/c1-3-11(2,13(16,17)18)10(25)27-9-6-4-8(5-7-9)12(26,14(19,20)21)15(22,23)24/h8-9,26H,3-7H2,1-2H3
InChIKeyUOEDETSKCZFCOD-UHFFFAOYSA-N
XLogP4.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1,1,1,3,3,3-Hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 20826483
[4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate
CID 20826514
[4-[1,1,1,3,3,3-Hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 20826522
[4-(2,3,3,3-Tetrafluoro-2-hydroxypropyl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 20826523
[4-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl] 2-methylbutanoate
CID 20826527
[1,1,1,9,9,9-Hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 21053328
[3-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-5-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 23597954
[3,5-Bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 23597956
[1,1,1,3,3,3-Hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate
CID 57530923
[3,5-Bis(1,2,2,2-tetrafluoro-1-hydroxyethyl)cyclohexyl] 2,2-dimethylbutanoate
CID 57568903
[2-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate
CID 57628962
[1-Cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2-dimethylbutanoate
CID 57629056

Frequently Asked Questions

What is the IUPAC name of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate (CID 20826513) is [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)C(F)(F)F.
What is the InChIKey of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is UOEDETSKCZFCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F9O3/c1-3-11(2,13(16,17)18)10(25)27-9-6-4-8(5-7-9)12(26,14(19,20)21)15(22,23)24/h8-9,26H,3-7H2,1-2H3.
What are the key properties of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate?
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 418.30 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 20826513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).