[2-[3-(2-acetyloxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-butan-2-ylcyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate

C20H24F12O4 — CID 21053292

IUPAC[2-[3-(2-acetyloxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-butan-2-ylcyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
SMILESCCC(C)C1CC(C(OC(C)=O)(C(F)(F)F)C(F)(F)F)CC(C(OC(C)=O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C20H24F12O4/c1-5-9(2)12-6-13(15(17(21,22)23,18(24,25)26)35-10(3)33)8-14(7-12)16(19(27,28)29,20(30,31)32)36-11(4)34/h9,12-14H,5-8H2,1-4H3
InChIKeyKDBGIFAKLHWZMZ-UHFFFAOYSA-N
MW556.38 g/mol
LogP6.92
Rot. Bonds6

About [2-[3-(2-acetyloxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-butan-2-ylcyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate

[2-[3-(2-acetyloxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-butan-2-ylcyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate (PubChem CID 21053292) has the molecular formula C20H24F12O4 and a molecular weight of 556.38 g/mol. Its IUPAC name is [2-[3-(2-acetyloxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-butan-2-ylcyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate.

Molecular Properties

Compound Name[2-[3-(2-acetyloxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-butan-2-ylcyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
PubChem CID21053292
Molecular FormulaC20H24F12O4
Molecular Weight556.38 g/mol
Exact Mass556.15
IUPAC Name[2-[3-(2-acetyloxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-butan-2-ylcyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
SMILESCCC(C)C1CC(C(OC(C)=O)(C(F)(F)F)C(F)(F)F)CC(C(OC(C)=O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C20H24F12O4/c1-5-9(2)12-6-13(15(17(21,22)23,18(24,25)26)35-10(3)33)8-14(7-12)16(19(27,28)29,20(30,31)32)36-11(4)34/h9,12-14H,5-8H2,1-4H3
InChIKeyKDBGIFAKLHWZMZ-UHFFFAOYSA-N
XLogP6.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.38
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-[3-(2-acetyloxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-butan-2-ylcyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(Heptafluorobutanoyloxy)-4-methylcyclo-hexyl]propan-2-yl heptafluorobutanoate
CID 129751124
2-[4-Methyl-4-(trifluoroacetyloxy)cyclohexyl]-propan-2-yl trifluoroacetate
CID 129751909
[2-[3-Butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
CID 21053306
[2-[3-Butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
CID 21053307
[2-[3-Butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate
CID 21053339
Bis(carbonic acid tert-butyl)cyclohexane-1,3-diylbis[bis(trifluoromethyl)methylene] ester
CID 21053487
[1,1,1,3,3,3-Hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 21063595
[1,1,1,3,3,3-Hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] butanoate
CID 21063596
2-[3-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate
CID 58051919
[3-(1,1,1,3,3,3-Hexafluoro-2-methoxypropan-2-yl)-1-methyl-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 58205751
[3-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-1-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate
CID 58205768
2-[3-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl 2-fluoro-2-methylbutanoate
CID 58205818

Frequently Asked Questions

What is the IUPAC name of [2-[3-(2-acetyloxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-butan-2-ylcyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?
The IUPAC name of [2-[3-(2-acetyloxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-butan-2-ylcyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate (CID 21053292) is [2-[3-(2-acetyloxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-butan-2-ylcyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate.
What is the SMILES notation for [2-[3-(2-acetyloxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-butan-2-ylcyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?
The canonical SMILES for [2-[3-(2-acetyloxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-butan-2-ylcyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate is CCC(C)C1CC(C(OC(C)=O)(C(F)(F)F)C(F)(F)F)CC(C(OC(C)=O)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of [2-[3-(2-acetyloxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-butan-2-ylcyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?
The InChIKey is KDBGIFAKLHWZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F12O4/c1-5-9(2)12-6-13(15(17(21,22)23,18(24,25)26)35-10(3)33)8-14(7-12)16(19(27,28)29,20(30,31)32)36-11(4)34/h9,12-14H,5-8H2,1-4H3.
What are the key properties of [2-[3-(2-acetyloxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-butan-2-ylcyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?
[2-[3-(2-acetyloxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-butan-2-ylcyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate has a molecular weight of 556.38 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2-acetyloxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-butan-2-ylcyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate is sourced from PubChem (CID 21053292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).