[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate

C14H19F7O3 — CID 59260530

IUPAC[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C14H19F7O3/c1-3-11(2,15)10(22)24-9-6-4-8(5-7-9)12(23,13(16,17)18)14(19,20)21/h8-9,23H,3-7H2,1-2H3
InChIKeyGPIMOBSRPUDODS-UHFFFAOYSA-N
MW368.29 g/mol
LogP4.08
Rot. Bonds4

About [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate

[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate (PubChem CID 59260530) has the molecular formula C14H19F7O3 and a molecular weight of 368.29 g/mol. Its IUPAC name is [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate.

Molecular Properties

Compound Name[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate
PubChem CID59260530
Molecular FormulaC14H19F7O3
Molecular Weight368.29 g/mol
Exact Mass368.12
IUPAC Name[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C14H19F7O3/c1-3-11(2,15)10(22)24-9-6-4-8(5-7-9)12(23,13(16,17)18)14(19,20)21/h8-9,23H,3-7H2,1-2H3
InChIKeyGPIMOBSRPUDODS-UHFFFAOYSA-N
XLogP4.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 54.08
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;methane
CID 161095704
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate
CID 20826514
fluoroethane;[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;2,2,3,3-tetrafluoro-5-methyl-1-(trifluoromethyl)cyclohexan-1-ol
CID 91288338
[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
cycloheptyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59422991
[4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl] 2,2-dimethylbutanoate
CID 59837076
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methylcyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 58205808
[4-(trifluoromethyl)cyclohexyl] 2-chloro-2-methylpropanoate
CID 164738026
[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
[(1S,3R,4S)-3,4-dimethylcyclohexyl] 2,2-bis(trifluoromethyl)butanoate
CID 162809431
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
[4-[2-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]propan-2-yl]cyclohexyl] 2,2-dimethylbutanoate
CID 167379758

Frequently Asked Questions

What is the IUPAC name of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate?
The IUPAC name of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate (CID 59260530) is [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate.
What is the SMILES notation for [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate?
The canonical SMILES for [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate is CCC(C)(F)C(=O)OC1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate?
The InChIKey is GPIMOBSRPUDODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F7O3/c1-3-11(2,15)10(22)24-9-6-4-8(5-7-9)12(23,13(16,17)18)14(19,20)21/h8-9,23H,3-7H2,1-2H3.
What are the key properties of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate?
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate has a molecular weight of 368.29 g/mol, XLogP of 4.08, 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-fluoro-2-methylbutanoate is sourced from PubChem (CID 59260530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).