[1,1,1-trifluoro-2-[4-[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-5-methyl-6-(2-methyl-2-adamantyl)hexan-3-yl]phenyl]propan-2-yl] 2,2-dimethylpropanoate

C36H49F9O3 — CID 58823651

IUPAC[1,1,1-trifluoro-2-[4-[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-5-methyl-6-(2-methyl-2-adamantyl)hexan-3-yl]phenyl]propan-2-yl] 2,2-dimethylpropanoate
SMILESCCC(CC(C)(COC(C(F)(F)F)C(F)(F)F)CC1(C)C2CC3CC(C2)CC1C3)c1ccc(C(C)(OC(=O)C(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C36H49F9O3/c1-8-23(24-9-11-25(12-10-24)33(7,36(43,44)45)48-29(46)30(2,3)4)18-31(5,20-47-28(34(37,38)39)35(40,41)42)19-32(6)26-14-21-13-22(16-26)17-27(32)15-21/h9-12,21-23,26-28H,8,13-20H2,1-7H3
InChIKeyHNDOYNWIPDCDIK-UHFFFAOYSA-N
MW700.77 g/mol
LogP11.31
Rot. Bonds11

About [1,1,1-trifluoro-2-[4-[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-5-methyl-6-(2-methyl-2-adamantyl)hexan-3-yl]phenyl]propan-2-yl] 2,2-dimethylpropanoate

[1,1,1-trifluoro-2-[4-[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-5-methyl-6-(2-methyl-2-adamantyl)hexan-3-yl]phenyl]propan-2-yl] 2,2-dimethylpropanoate (PubChem CID 58823651) has the molecular formula C36H49F9O3 and a molecular weight of 700.77 g/mol. Its IUPAC name is [1,1,1-trifluoro-2-[4-[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-5-methyl-6-(2-methyl-2-adamantyl)hexan-3-yl]phenyl]propan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1,1,1-trifluoro-2-[4-[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-5-methyl-6-(2-methyl-2-adamantyl)hexan-3-yl]phenyl]propan-2-yl] 2,2-dimethylpropanoate
PubChem CID58823651
Molecular FormulaC36H49F9O3
Molecular Weight700.77 g/mol
Exact Mass700.35
IUPAC Name[1,1,1-trifluoro-2-[4-[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-5-methyl-6-(2-methyl-2-adamantyl)hexan-3-yl]phenyl]propan-2-yl] 2,2-dimethylpropanoate
SMILESCCC(CC(C)(COC(C(F)(F)F)C(F)(F)F)CC1(C)C2CC3CC(C2)CC1C3)c1ccc(C(C)(OC(=O)C(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C36H49F9O3/c1-8-23(24-9-11-25(12-10-24)33(7,36(43,44)45)48-29(46)30(2,3)4)18-31(5,20-47-28(34(37,38)39)35(40,41)42)19-32(6)26-14-21-13-22(16-26)17-27(32)15-21/h9-12,21-23,26-28H,8,13-20H2,1-7H3
InChIKeyHNDOYNWIPDCDIK-UHFFFAOYSA-N
XLogP11.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.77
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [1,1,1-trifluoro-2-[4-[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-5-methyl-6-(2-methyl-2-adamantyl)hexan-3-yl]phenyl]propan-2-yl] 2,2-dimethylpropanoate 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-trifluoro-2-[4-[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-5-methyl-6-(2-methyl-2-adamantyl)hexan-3-yl]phenyl]propan-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [1,1,1-trifluoro-2-[4-[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-5-methyl-6-(2-methyl-2-adamantyl)hexan-3-yl]phenyl]propan-2-yl] 2,2-dimethylpropanoate (CID 58823651) is [1,1,1-trifluoro-2-[4-[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-5-methyl-6-(2-methyl-2-adamantyl)hexan-3-yl]phenyl]propan-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1,1,1-trifluoro-2-[4-[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-5-methyl-6-(2-methyl-2-adamantyl)hexan-3-yl]phenyl]propan-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [1,1,1-trifluoro-2-[4-[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-5-methyl-6-(2-methyl-2-adamantyl)hexan-3-yl]phenyl]propan-2-yl] 2,2-dimethylpropanoate is CCC(CC(C)(COC(C(F)(F)F)C(F)(F)F)CC1(C)C2CC3CC(C2)CC1C3)c1ccc(C(C)(OC(=O)C(C)(C)C)C(F)(F)F)cc1.
What is the InChIKey of [1,1,1-trifluoro-2-[4-[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-5-methyl-6-(2-methyl-2-adamantyl)hexan-3-yl]phenyl]propan-2-yl] 2,2-dimethylpropanoate?
The InChIKey is HNDOYNWIPDCDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49F9O3/c1-8-23(24-9-11-25(12-10-24)33(7,36(43,44)45)48-29(46)30(2,3)4)18-31(5,20-47-28(34(37,38)39)35(40,41)42)19-32(6)26-14-21-13-22(16-26)17-27(32)15-21/h9-12,21-23,26-28H,8,13-20H2,1-7H3.
What are the key properties of [1,1,1-trifluoro-2-[4-[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-5-methyl-6-(2-methyl-2-adamantyl)hexan-3-yl]phenyl]propan-2-yl] 2,2-dimethylpropanoate?
[1,1,1-trifluoro-2-[4-[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-5-methyl-6-(2-methyl-2-adamantyl)hexan-3-yl]phenyl]propan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 700.77 g/mol, XLogP of 11.31, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-2-[4-[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-5-methyl-6-(2-methyl-2-adamantyl)hexan-3-yl]phenyl]propan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 58823651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).