[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl] 2-tert-butyl-2,4,4-trimethylpentanoate

C25H39F9O3 — CID 91016258

IUPAC[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl] 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OC1CC(C(C)(C)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1)C(C)(C)C
InChIInChI=1S/C25H39F9O3/c1-18(2,3)13-21(9,19(4,5)6)17(35)37-16-11-14(20(7,8)23(26,27)28)10-15(12-16)22(36,24(29,30)31)25(32,33)34/h14-16,36H,10-13H2,1-9H3
InChIKeyDKZOURBVIUAKST-UHFFFAOYSA-N
MW558.57 g/mol
LogP8.25
Rot. Bonds5

About [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl] 2-tert-butyl-2,4,4-trimethylpentanoate

[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl] 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 91016258) has the molecular formula C25H39F9O3 and a molecular weight of 558.57 g/mol. Its IUPAC name is [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl] 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl] 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID91016258
Molecular FormulaC25H39F9O3
Molecular Weight558.57 g/mol
Exact Mass558.28
IUPAC Name[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl] 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OC1CC(C(C)(C)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1)C(C)(C)C
InChIInChI=1S/C25H39F9O3/c1-18(2,3)13-21(9,19(4,5)6)17(35)37-16-11-14(20(7,8)23(26,27)28)10-15(12-16)22(36,24(29,30)31)25(32,33)34/h14-16,36H,10-13H2,1-9H3
InChIKeyDKZOURBVIUAKST-UHFFFAOYSA-N
XLogP8.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.57
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl] 2-tert-butyl-2,4,4-trimethylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl] 2-tert-butyl-2,4,4-trimethylpentanoate (CID 91016258) is [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl] 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl] 2-tert-butyl-2,4,4-trimethylpentanoate is CC(C)(C)CC(C)(C(=O)OC1CC(C(C)(C)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1)C(C)(C)C.
What is the InChIKey of [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is DKZOURBVIUAKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39F9O3/c1-18(2,3)13-21(9,19(4,5)6)17(35)37-16-11-14(20(7,8)23(26,27)28)10-15(12-16)22(36,24(29,30)31)25(32,33)34/h14-16,36H,10-13H2,1-9H3.
What are the key properties of [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl] 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 558.57 g/mol, XLogP of 8.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl] 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 91016258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).