4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid

C15H20F2O4 — CID 170225372

IUPAC4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid
SMILESO=C(O)C(F)(F)CCOC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H20F2O4/c16-15(17,12(18)19)1-2-21-13(20)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,1-8H2,(H,18,19)
InChIKeyGSFJHVODBZTKAB-UHFFFAOYSA-N
MW302.32 g/mol
LogP2.86
Rot. Bonds5

About 4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid

4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid (PubChem CID 170225372) has the molecular formula C15H20F2O4 and a molecular weight of 302.32 g/mol. Its IUPAC name is 4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid.

Molecular Properties

Compound Name4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid
PubChem CID170225372
Molecular FormulaC15H20F2O4
Molecular Weight302.32 g/mol
Exact Mass302.13
IUPAC Name4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid
SMILESO=C(O)C(F)(F)CCOC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H20F2O4/c16-15(17,12(18)19)1-2-21-13(20)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,1-8H2,(H,18,19)
InChIKeyGSFJHVODBZTKAB-UHFFFAOYSA-N
XLogP2.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate
CID 58122770
6,6,7,7-tetrafluorooctyl adamantane-1-carboxylate
CID 89280251
[4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 58100558
2-(2-bromo-2,2-difluoroacetyl)oxyethyl adamantane-1-carboxylate
CID 164579755
2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl adamantane-1-carboxylate
CID 162508356
(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
CID 59185161
[2-(adamantane-1-carbonyloxymethyl)-3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxopropyl] adamantane-1-carboxylate
CID 90264182
2-(1,1,2,2,3,3-hexafluorobutoxy)ethyl adamantane-1-carboxylate
CID 89280247
sodium 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 164579752
6-(2,2,2-trifluoroethylamino)hexyl adamantane-1-carboxylate
CID 67966971
[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate
CID 59637731
[3-(2-aminoprop-2-enoyloxy)-3-methylbutyl] adamantane-1-carboxylate
CID 163877430

Frequently Asked Questions

What is the IUPAC name of 4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid?
The IUPAC name of 4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid (CID 170225372) is 4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid.
What is the SMILES notation for 4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid?
The canonical SMILES for 4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid is O=C(O)C(F)(F)CCOC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid?
The InChIKey is GSFJHVODBZTKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O4/c16-15(17,12(18)19)1-2-21-13(20)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,1-8H2,(H,18,19).
What are the key properties of 4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid?
4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid has a molecular weight of 302.32 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid is sourced from PubChem (CID 170225372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).