1-[[2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxymethyl]adamantane

C25H32F6O2 — CID 20743897

IUPAC1-[[2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxymethyl]adamantane
SMILESCCC(C)c1ccc(C(OCOCC23CC4CC(CC(C4)C2)C3)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C25H32F6O2/c1-3-16(2)20-4-6-21(7-5-20)23(24(26,27)28,25(29,30)31)33-15-32-14-22-11-17-8-18(12-22)10-19(9-17)13-22/h4-7,16-19H,3,8-15H2,1-2H3
InChIKeyWPNAFGJBPQHKGJ-UHFFFAOYSA-N
MW478.52 g/mol
LogP7.73
Rot. Bonds8

About 1-[[2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxymethyl]adamantane

1-[[2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxymethyl]adamantane (PubChem CID 20743897) has the molecular formula C25H32F6O2 and a molecular weight of 478.52 g/mol. Its IUPAC name is 1-[[2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxymethyl]adamantane.

Molecular Properties

Compound Name1-[[2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxymethyl]adamantane
PubChem CID20743897
Molecular FormulaC25H32F6O2
Molecular Weight478.52 g/mol
Exact Mass478.23
IUPAC Name1-[[2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxymethyl]adamantane
SMILESCCC(C)c1ccc(C(OCOCC23CC4CC(CC(C4)C2)C3)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C25H32F6O2/c1-3-16(2)20-4-6-21(7-5-20)23(24(26,27)28,25(29,30)31)33-15-32-14-22-11-17-8-18(12-22)10-19(9-17)13-22/h4-7,16-19H,3,8-15H2,1-2H3
InChIKeyWPNAFGJBPQHKGJ-UHFFFAOYSA-N
XLogP7.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.52
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxymethyl]adamantane?
The IUPAC name of 1-[[2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxymethyl]adamantane (CID 20743897) is 1-[[2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxymethyl]adamantane.
What is the SMILES notation for 1-[[2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxymethyl]adamantane?
The canonical SMILES for 1-[[2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxymethyl]adamantane is CCC(C)c1ccc(C(OCOCC23CC4CC(CC(C4)C2)C3)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-[[2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxymethyl]adamantane?
The InChIKey is WPNAFGJBPQHKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F6O2/c1-3-16(2)20-4-6-21(7-5-20)23(24(26,27)28,25(29,30)31)33-15-32-14-22-11-17-8-18(12-22)10-19(9-17)13-22/h4-7,16-19H,3,8-15H2,1-2H3.
What are the key properties of 1-[[2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxymethyl]adamantane?
1-[[2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxymethyl]adamantane has a molecular weight of 478.52 g/mol, XLogP of 7.73, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxymethyl]adamantane is sourced from PubChem (CID 20743897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).