1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol

C21H24F18O4 — CID 58776745

IUPAC1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol
SMILESCCC(C)CC(OCOC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H24F18O4/c1-3-9(2)7-13(16(22,23)24,17(25,26)27)43-8-42-12-5-10(14(40,18(28,29)30)19(31,32)33)4-11(6-12)15(41,20(34,35)36)21(37,38)39/h9-12,40-41H,3-8H2,1-2H3
InChIKeyKNPNVRWJQDJVMU-UHFFFAOYSA-N
MW682.38 g/mol
LogP7.77
Rot. Bonds9

About 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]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-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol (PubChem CID 58776745) has the molecular formula C21H24F18O4 and a molecular weight of 682.38 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-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]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-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol
PubChem CID58776745
Molecular FormulaC21H24F18O4
Molecular Weight682.38 g/mol
Exact Mass682.14
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol
SMILESCCC(C)CC(OCOC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H24F18O4/c1-3-9(2)7-13(16(22,23)24,17(25,26)27)43-8-42-12-5-10(14(40,18(28,29)30)19(31,32)33)4-11(6-12)15(41,20(34,35)36)21(37,38)39/h9-12,40-41H,3-8H2,1-2H3
InChIKeyKNPNVRWJQDJVMU-UHFFFAOYSA-N
XLogP7.77
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.38
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol with MolForge

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

Launch Full Analysis

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-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]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-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol (CID 58776745) is 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]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-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]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-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol is CCC(C)CC(OCOC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1)(C(F)(F)F)C(F)(F)F.
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-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol?
The InChIKey is KNPNVRWJQDJVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F18O4/c1-3-9(2)7-13(16(22,23)24,17(25,26)27)43-8-42-12-5-10(14(40,18(28,29)30)19(31,32)33)4-11(6-12)15(41,20(34,35)36)21(37,38)39/h9-12,40-41H,3-8H2,1-2H3.
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-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]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-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol has a molecular weight of 682.38 g/mol, XLogP of 7.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 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-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]cyclohexyl]propan-2-ol is sourced from PubChem (CID 58776745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).