[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2,2,4,4,4-pentafluorobutanoate

C18H21F7O4 — CID 89088258

IUPAC[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2,2,4,4,4-pentafluorobutanoate
SMILESCC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)C(F)(F)CC(F)(F)F)(C3)C2
InChIInChI=1S/C18H21F7O4/c1-14(19,20)12(26)28-9-15-3-10-2-11(4-15)6-16(5-10,7-15)29-13(27)17(21,22)8-18(23,24)25/h10-11H,2-9H2,1H3
InChIKeyHRCBBTPGEXLYFI-UHFFFAOYSA-N
MW434.35 g/mol
LogP4.65
Rot. Bonds6

About [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2,2,4,4,4-pentafluorobutanoate

[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2,2,4,4,4-pentafluorobutanoate (PubChem CID 89088258) has the molecular formula C18H21F7O4 and a molecular weight of 434.35 g/mol. Its IUPAC name is [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2,2,4,4,4-pentafluorobutanoate.

Molecular Properties

Compound Name[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2,2,4,4,4-pentafluorobutanoate
PubChem CID89088258
Molecular FormulaC18H21F7O4
Molecular Weight434.35 g/mol
Exact Mass434.13
IUPAC Name[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2,2,4,4,4-pentafluorobutanoate
SMILESCC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)C(F)(F)CC(F)(F)F)(C3)C2
InChIInChI=1S/C18H21F7O4/c1-14(19,20)12(26)28-9-15-3-10-2-11(4-15)6-16(5-10,7-15)29-13(27)17(21,22)8-18(23,24)25/h10-11H,2-9H2,1H3
InChIKeyHRCBBTPGEXLYFI-UHFFFAOYSA-N
XLogP4.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.35
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2,2,4,4,4-pentafluorobutanoate with MolForge

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Related Compounds

[3-(1-methylpiperidin-4-yl)oxycarbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate
CID 58571492
2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89295579
[3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate
CID 71232332
[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] pentacyclo[7.4.1.14,12.02,7.06,11]pentadecane-4-carboxylate
CID 71233018
[3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate
CID 70661109
[3-[4-(4-hydroxy-3-iodo-5-methylphenoxy)phenoxy]carbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate
CID 165003741
1,1-difluoro-2-[[3-[(3-hydroxy-1-adamantyl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 88879176
1-(1-adamantylmethoxy)ethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
CID 89089934
1-adamantylmethyl 2-fluoro-2-methylpropanoate
CID 59602420
2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate
CID 157260819
[3-(2-methylbutan-2-yloxymethyl)-1-adamantyl] 2,2-dimethylbutanoate
CID 70370799
(3-hydroxy-1-adamantyl)methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59229019

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2,2,4,4,4-pentafluorobutanoate?
The IUPAC name of [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2,2,4,4,4-pentafluorobutanoate (CID 89088258) is [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2,2,4,4,4-pentafluorobutanoate.
What is the SMILES notation for [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2,2,4,4,4-pentafluorobutanoate?
The canonical SMILES for [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2,2,4,4,4-pentafluorobutanoate is CC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)C(F)(F)CC(F)(F)F)(C3)C2.
What is the InChIKey of [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2,2,4,4,4-pentafluorobutanoate?
The InChIKey is HRCBBTPGEXLYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F7O4/c1-14(19,20)12(26)28-9-15-3-10-2-11(4-15)6-16(5-10,7-15)29-13(27)17(21,22)8-18(23,24)25/h10-11H,2-9H2,1H3.
What are the key properties of [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2,2,4,4,4-pentafluorobutanoate?
[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2,2,4,4,4-pentafluorobutanoate has a molecular weight of 434.35 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2,2,4,4,4-pentafluorobutanoate is sourced from PubChem (CID 89088258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).