[3-[(2,2-difluoroacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate

C23H34F2O4 — CID 58225849

IUPAC[3-[(2,2-difluoroacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate
SMILESCC(C)C1CCC(C(=O)OC23CC4CC(CC(COC(=O)C(F)F)(C4)C2)C3)CC1
InChIInChI=1S/C23H34F2O4/c1-14(2)17-3-5-18(6-4-17)20(26)29-23-10-15-7-16(11-23)9-22(8-15,12-23)13-28-21(27)19(24)25/h14-19H,3-13H2,1-2H3
InChIKeyNDUWFCKGCFGXIS-UHFFFAOYSA-N
MW412.52 g/mol
LogP5.14
Rot. Bonds6

About [3-[(2,2-difluoroacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate

[3-[(2,2-difluoroacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate (PubChem CID 58225849) has the molecular formula C23H34F2O4 and a molecular weight of 412.52 g/mol. Its IUPAC name is [3-[(2,2-difluoroacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[3-[(2,2-difluoroacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate
PubChem CID58225849
Molecular FormulaC23H34F2O4
Molecular Weight412.52 g/mol
Exact Mass412.24
IUPAC Name[3-[(2,2-difluoroacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate
SMILESCC(C)C1CCC(C(=O)OC23CC4CC(CC(COC(=O)C(F)F)(C4)C2)C3)CC1
InChIInChI=1S/C23H34F2O4/c1-14(2)17-3-5-18(6-4-17)20(26)29-23-10-15-7-16(11-23)9-22(8-15,12-23)13-28-21(27)19(24)25/h14-19H,3-13H2,1-2H3
InChIKeyNDUWFCKGCFGXIS-UHFFFAOYSA-N
XLogP5.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.52
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[(2,2-difluoro-2-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate
CID 59839354
[3-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoroacetate
CID 58225798
[3-[(2,2-difluoro-2-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] cyclohexanecarboxylate
CID 59839263
[3-[(2,2-difluoro-2-oxidooxysulfanylacetyl)oxymethyl]-1-adamantyl] 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 59839367
[3-(methoxymethyl)-1-adamantyl] acetate
CID 177115329
(3-methoxy-1-adamantyl)methyl acetate
CID 118908215
[3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate
CID 71232332
[3-(hydroxymethyl)-1-adamantyl] 2-methylbutanoate
CID 58887213
1-adamantyl 2,2-difluoroacetate
CID 58225853
2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89295579
[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2,2,4,4,4-pentafluorobutanoate
CID 89088258
[3-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl] cyclohexanecarboxylate;[3-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-methylbenzoate;[3-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-methylcyclohexane-1-carboxylate;[3-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylcyclohexyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 165006782

Frequently Asked Questions

What is the IUPAC name of [3-[(2,2-difluoroacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate?
The IUPAC name of [3-[(2,2-difluoroacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate (CID 58225849) is [3-[(2,2-difluoroacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate.
What is the SMILES notation for [3-[(2,2-difluoroacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate?
The canonical SMILES for [3-[(2,2-difluoroacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate is CC(C)C1CCC(C(=O)OC23CC4CC(CC(COC(=O)C(F)F)(C4)C2)C3)CC1.
What is the InChIKey of [3-[(2,2-difluoroacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate?
The InChIKey is NDUWFCKGCFGXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F2O4/c1-14(2)17-3-5-18(6-4-17)20(26)29-23-10-15-7-16(11-23)9-22(8-15,12-23)13-28-21(27)19(24)25/h14-19H,3-13H2,1-2H3.
What are the key properties of [3-[(2,2-difluoroacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate?
[3-[(2,2-difluoroacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate has a molecular weight of 412.52 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,2-difluoroacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 58225849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).