[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;methane

C20H27F15O3 — CID 161095704

IUPAC[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;methane
SMILESC.C.CCC(C)(C(=O)OC(C1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H19F15O3.2CH4/c1-3-11(2,14(19,20)21)10(34)36-13(17(28,29)30,18(31,32)33)9-6-4-8(5-7-9)12(35,15(22,23)24)16(25,26)27;;/h8-9,35H,3-7H2,1-2H3;2*1H4
InChIKeyUHTLYXXPUWPYPX-UHFFFAOYSA-N
MW600.40 g/mol
LogP8.31
Rot. Bonds5

About [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;methane

[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;methane (PubChem CID 161095704) has the molecular formula C20H27F15O3 and a molecular weight of 600.40 g/mol. Its IUPAC name is [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;methane.

Molecular Properties

Compound Name[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;methane
PubChem CID161095704
Molecular FormulaC20H27F15O3
Molecular Weight600.40 g/mol
Exact Mass600.17
IUPAC Name[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;methane
SMILESC.C.CCC(C)(C(=O)OC(C1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H19F15O3.2CH4/c1-3-11(2,14(19,20)21)10(34)36-13(17(28,29)30,18(31,32)33)9-6-4-8(5-7-9)12(35,15(22,23)24)16(25,26)27;;/h8-9,35H,3-7H2,1-2H3;2*1H4
InChIKeyUHTLYXXPUWPYPX-UHFFFAOYSA-N
XLogP8.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.40
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [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;methane with MolForge

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Related Compounds

[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate
CID 59260530
[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;1,2,3,4,5-pentafluoro-6-(2-methylbutan-2-yl)benzene
CID 90895703
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methylcyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 58205808
1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;[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 91445240
[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-(trifluoromethyl)prop-2-enoate
CID 21041932
cycloheptyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59422991
[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-tert-butyl-4-(2,2-dimethylpropyl)-3-methylcyclobutane-1-carboxylate
CID 91330857
methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 20742589
[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] butane-2-sulfonate
CID 20770008
butan-2-yloxycyclohexane;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate
CID 169429935
[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate
CID 58925469
[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 91496896

Frequently Asked Questions

What is the IUPAC name of [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;methane?
The IUPAC name of [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;methane (CID 161095704) is [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;methane.
What is the SMILES notation for [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;methane?
The canonical SMILES for [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;methane is C.C.CCC(C)(C(=O)OC(C1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [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;methane?
The InChIKey is UHTLYXXPUWPYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F15O3.2CH4/c1-3-11(2,14(19,20)21)10(34)36-13(17(28,29)30,18(31,32)33)9-6-4-8(5-7-9)12(35,15(22,23)24)16(25,26)27;;/h8-9,35H,3-7H2,1-2H3;2*1H4.
What are the key properties of [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;methane?
[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;methane has a molecular weight of 600.40 g/mol, XLogP of 8.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [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;methane is sourced from PubChem (CID 161095704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).