1-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-3-[1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluorobutan-2-yloxy)propan-2-yl]adamantane

C31H41F15O3 — CID 58820886

IUPAC1-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-3-[1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluorobutan-2-yloxy)propan-2-yl]adamantane
SMILESCC1CCC(C(C)C)C(OCOC(C(F)(F)F)(C(F)(F)F)C23CC4CC(C2)CC(C(OC(C)(F)C(C)(F)F)(C(F)(F)F)C(F)(F)F)(C4)C3)C1
InChIInChI=1S/C31H41F15O3/c1-16(2)20-7-6-17(3)8-21(20)47-15-48-26(28(35,36)37,29(38,39)40)24-10-18-9-19(11-24)13-25(12-18,14-24)27(30(41,42)43,31(44,45)46)49-23(5,34)22(4,32)33/h16-21H,6-15H2,1-5H3
InChIKeyAVAFJRPHXRHSJF-UHFFFAOYSA-N
MW746.64 g/mol
LogP11.11
Rot. Bonds10

About 1-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-3-[1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluorobutan-2-yloxy)propan-2-yl]adamantane

1-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-3-[1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluorobutan-2-yloxy)propan-2-yl]adamantane (PubChem CID 58820886) has the molecular formula C31H41F15O3 and a molecular weight of 746.64 g/mol. Its IUPAC name is 1-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-3-[1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluorobutan-2-yloxy)propan-2-yl]adamantane.

Molecular Properties

Compound Name1-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-3-[1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluorobutan-2-yloxy)propan-2-yl]adamantane
PubChem CID58820886
Molecular FormulaC31H41F15O3
Molecular Weight746.64 g/mol
Exact Mass746.28
IUPAC Name1-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-3-[1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluorobutan-2-yloxy)propan-2-yl]adamantane
SMILESCC1CCC(C(C)C)C(OCOC(C(F)(F)F)(C(F)(F)F)C23CC4CC(C2)CC(C(OC(C)(F)C(C)(F)F)(C(F)(F)F)C(F)(F)F)(C4)C3)C1
InChIInChI=1S/C31H41F15O3/c1-16(2)20-7-6-17(3)8-21(20)47-15-48-26(28(35,36)37,29(38,39)40)24-10-18-9-19(11-24)13-25(12-18,14-24)27(30(41,42)43,31(44,45)46)49-23(5,34)22(4,32)33/h16-21H,6-15H2,1-5H3
InChIKeyAVAFJRPHXRHSJF-UHFFFAOYSA-N
XLogP11.11
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.64
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-3-[1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluorobutan-2-yloxy)propan-2-yl]adamantane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-3-[1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluorobutan-2-yloxy)propan-2-yl]adamantane?
The IUPAC name of 1-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-3-[1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluorobutan-2-yloxy)propan-2-yl]adamantane (CID 58820886) is 1-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-3-[1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluorobutan-2-yloxy)propan-2-yl]adamantane.
What is the SMILES notation for 1-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-3-[1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluorobutan-2-yloxy)propan-2-yl]adamantane?
The canonical SMILES for 1-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-3-[1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluorobutan-2-yloxy)propan-2-yl]adamantane is CC1CCC(C(C)C)C(OCOC(C(F)(F)F)(C(F)(F)F)C23CC4CC(C2)CC(C(OC(C)(F)C(C)(F)F)(C(F)(F)F)C(F)(F)F)(C4)C3)C1.
What is the InChIKey of 1-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-3-[1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluorobutan-2-yloxy)propan-2-yl]adamantane?
The InChIKey is AVAFJRPHXRHSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F15O3/c1-16(2)20-7-6-17(3)8-21(20)47-15-48-26(28(35,36)37,29(38,39)40)24-10-18-9-19(11-24)13-25(12-18,14-24)27(30(41,42)43,31(44,45)46)49-23(5,34)22(4,32)33/h16-21H,6-15H2,1-5H3.
What are the key properties of 1-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-3-[1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluorobutan-2-yloxy)propan-2-yl]adamantane?
1-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-3-[1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluorobutan-2-yloxy)propan-2-yl]adamantane has a molecular weight of 746.64 g/mol, XLogP of 11.11, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-3-[1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluorobutan-2-yloxy)propan-2-yl]adamantane is sourced from PubChem (CID 58820886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).