[4,4-difluoro-3-(trifluoromethyl)pentyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate

C23H33F5O4 — CID 176774433

IUPAC[4,4-difluoro-3-(trifluoromethyl)pentyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
SMILESCCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCCC(C(C)(F)F)C(F)(F)F)(C3)C2
InChIInChI=1S/C23H33F5O4/c1-5-19(2,3)17(29)32-22-11-14-8-15(12-22)10-21(9-14,13-22)18(30)31-7-6-16(20(4,24)25)23(26,27)28/h14-16H,5-13H2,1-4H3
InChIKeyGFVFCGNJDRJFOH-UHFFFAOYSA-N
MW468.50 g/mol
LogP6.07
Rot. Bonds8

About [4,4-difluoro-3-(trifluoromethyl)pentyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate

[4,4-difluoro-3-(trifluoromethyl)pentyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate (PubChem CID 176774433) has the molecular formula C23H33F5O4 and a molecular weight of 468.50 g/mol. Its IUPAC name is [4,4-difluoro-3-(trifluoromethyl)pentyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate.

Molecular Properties

Compound Name[4,4-difluoro-3-(trifluoromethyl)pentyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
PubChem CID176774433
Molecular FormulaC23H33F5O4
Molecular Weight468.50 g/mol
Exact Mass468.23
IUPAC Name[4,4-difluoro-3-(trifluoromethyl)pentyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
SMILESCCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCCC(C(C)(F)F)C(F)(F)F)(C3)C2
InChIInChI=1S/C23H33F5O4/c1-5-19(2,3)17(29)32-22-11-14-8-15(12-22)10-21(9-14,13-22)18(30)31-7-6-16(20(4,24)25)23(26,27)28/h14-16H,5-13H2,1-4H3
InChIKeyGFVFCGNJDRJFOH-UHFFFAOYSA-N
XLogP6.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.50
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4,4-difluoro-3-(trifluoromethyl)pentyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

3,3,5,5,6,6,6-heptafluorohexyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;methane
CID 158469966
2-methylsulfanylethyl 3-(2,2-dimethylpropanoyloxy)adamantane-1-carboxylate
CID 170100615
[3,3-dimethyl-1-(2-methylpropoxy)butyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 118100481
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
2,2,3,3,4,4-hexafluoro-5-[[3-(2-hydroxyethoxycarbonyl)-1-adamantyl]oxy]-5-oxopentanoic acid
CID 164747449
[[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 154601293
3-[2-methyl-2-(trifluoromethyl)butanoyl]oxyadamantane-1-carboxylic acid
CID 121355082
[4,4,4-trifluoro-3-(trifluoromethyl)butyl] 2,2-dimethylbutanoate
CID 89179373
1-(1-adamantyloxy)ethyl 3-(2,2-difluorobutanoyloxy)adamantane-1-carboxylate
CID 89089903
1-O-(1-adamantyl) 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2-difluoropropanedioate
CID 67476826
[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate
CID 137432341
5-oxo-5-[[3-(4,4,4-trifluoro-3-sulfobutoxy)carbonyl-1-adamantyl]oxy]pentanoic acid
CID 166874372

Frequently Asked Questions

What is the IUPAC name of [4,4-difluoro-3-(trifluoromethyl)pentyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate?
The IUPAC name of [4,4-difluoro-3-(trifluoromethyl)pentyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate (CID 176774433) is [4,4-difluoro-3-(trifluoromethyl)pentyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate.
What is the SMILES notation for [4,4-difluoro-3-(trifluoromethyl)pentyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate?
The canonical SMILES for [4,4-difluoro-3-(trifluoromethyl)pentyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate is CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCCC(C(C)(F)F)C(F)(F)F)(C3)C2.
What is the InChIKey of [4,4-difluoro-3-(trifluoromethyl)pentyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate?
The InChIKey is GFVFCGNJDRJFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F5O4/c1-5-19(2,3)17(29)32-22-11-14-8-15(12-22)10-21(9-14,13-22)18(30)31-7-6-16(20(4,24)25)23(26,27)28/h14-16H,5-13H2,1-4H3.
What are the key properties of [4,4-difluoro-3-(trifluoromethyl)pentyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate?
[4,4-difluoro-3-(trifluoromethyl)pentyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate has a molecular weight of 468.50 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-difluoro-3-(trifluoromethyl)pentyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate is sourced from PubChem (CID 176774433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).