1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2-methylbutoxy)cyclohexyl]propan-2-ol

C17H22F12O3 — CID 59752406

IUPAC1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2-methylbutoxy)cyclohexyl]propan-2-ol
SMILESCCC(C)COC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C17H22F12O3/c1-3-8(2)7-32-11-5-9(12(30,14(18,19)20)15(21,22)23)4-10(6-11)13(31,16(24,25)26)17(27,28)29/h8-11,30-31H,3-7H2,1-2H3
InChIKeyVQBPMGYKNMQAGE-UHFFFAOYSA-N
MW502.34 g/mol
LogP5.55
Rot. Bonds6

About 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2-methylbutoxy)cyclohexyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2-methylbutoxy)cyclohexyl]propan-2-ol (PubChem CID 59752406) has the molecular formula C17H22F12O3 and a molecular weight of 502.34 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2-methylbutoxy)cyclohexyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2-methylbutoxy)cyclohexyl]propan-2-ol
PubChem CID59752406
Molecular FormulaC17H22F12O3
Molecular Weight502.34 g/mol
Exact Mass502.14
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2-methylbutoxy)cyclohexyl]propan-2-ol
SMILESCCC(C)COC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C17H22F12O3/c1-3-8(2)7-32-11-5-9(12(30,14(18,19)20)15(21,22)23)4-10(6-11)13(31,16(24,25)26)17(27,28)29/h8-11,30-31H,3-7H2,1-2H3
InChIKeyVQBPMGYKNMQAGE-UHFFFAOYSA-N
XLogP5.55
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.34
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2-methylbutoxy)cyclohexyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2-methylbutoxy)cyclohexyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2-methylbutoxy)cyclohexyl]propan-2-ol (CID 59752406) is 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2-methylbutoxy)cyclohexyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2-methylbutoxy)cyclohexyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2-methylbutoxy)cyclohexyl]propan-2-ol is CCC(C)COC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2-methylbutoxy)cyclohexyl]propan-2-ol?
The InChIKey is VQBPMGYKNMQAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F12O3/c1-3-8(2)7-32-11-5-9(12(30,14(18,19)20)15(21,22)23)4-10(6-11)13(31,16(24,25)26)17(27,28)29/h8-11,30-31H,3-7H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2-methylbutoxy)cyclohexyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2-methylbutoxy)cyclohexyl]propan-2-ol has a molecular weight of 502.34 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 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-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2-methylbutoxy)cyclohexyl]propan-2-ol is sourced from PubChem (CID 59752406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).