2-(2-bromo-2,2-difluoroacetyl)oxyethyl adamantane-1-carboxylate

C15H19BrF2O4 — CID 164579755

IUPAC2-(2-bromo-2,2-difluoroacetyl)oxyethyl adamantane-1-carboxylate
SMILESO=C(OCCOC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)Br
InChIInChI=1S/C15H19BrF2O4/c16-15(17,18)13(20)22-2-1-21-12(19)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,1-8H2
InChIKeyXXQIWGTZPDGBOW-UHFFFAOYSA-N
MW381.21 g/mol
LogP3.28
Rot. Bonds5

About 2-(2-bromo-2,2-difluoroacetyl)oxyethyl adamantane-1-carboxylate

2-(2-bromo-2,2-difluoroacetyl)oxyethyl adamantane-1-carboxylate (PubChem CID 164579755) has the molecular formula C15H19BrF2O4 and a molecular weight of 381.21 g/mol. Its IUPAC name is 2-(2-bromo-2,2-difluoroacetyl)oxyethyl adamantane-1-carboxylate.

Molecular Properties

Compound Name2-(2-bromo-2,2-difluoroacetyl)oxyethyl adamantane-1-carboxylate
PubChem CID164579755
Molecular FormulaC15H19BrF2O4
Molecular Weight381.21 g/mol
Exact Mass380.04
IUPAC Name2-(2-bromo-2,2-difluoroacetyl)oxyethyl adamantane-1-carboxylate
SMILESO=C(OCCOC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)Br
InChIInChI=1S/C15H19BrF2O4/c16-15(17,18)13(20)22-2-1-21-12(19)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,1-8H2
InChIKeyXXQIWGTZPDGBOW-UHFFFAOYSA-N
XLogP3.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.21
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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
sodium 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 164579752
[2-(adamantane-1-carbonyloxymethyl)-3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxopropyl] adamantane-1-carboxylate
CID 90264182
4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid
CID 170225372
3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate
CID 58122770
2-(1,1,2,2,3,3-hexafluorobutoxy)ethyl adamantane-1-carboxylate
CID 89280247
5-bromopentyl adamantane-1-carboxylate
CID 102110457
[1,1,2,2-tetrafluoro-3-[2-(2-methylpropanoyloxy)ethoxy]-3-oxopropyl] adamantane-1-carboxylate
CID 118910590
6-(2,2,2-trifluoroethylamino)hexyl adamantane-1-carboxylate
CID 67966971
6,6,7,7-tetrafluorooctyl adamantane-1-carboxylate
CID 89280251
4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)-2-methylpropanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 90255522

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-2,2-difluoroacetyl)oxyethyl adamantane-1-carboxylate?
The IUPAC name of 2-(2-bromo-2,2-difluoroacetyl)oxyethyl adamantane-1-carboxylate (CID 164579755) is 2-(2-bromo-2,2-difluoroacetyl)oxyethyl adamantane-1-carboxylate.
What is the SMILES notation for 2-(2-bromo-2,2-difluoroacetyl)oxyethyl adamantane-1-carboxylate?
The canonical SMILES for 2-(2-bromo-2,2-difluoroacetyl)oxyethyl adamantane-1-carboxylate is O=C(OCCOC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)Br.
What is the InChIKey of 2-(2-bromo-2,2-difluoroacetyl)oxyethyl adamantane-1-carboxylate?
The InChIKey is XXQIWGTZPDGBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF2O4/c16-15(17,18)13(20)22-2-1-21-12(19)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,1-8H2.
What are the key properties of 2-(2-bromo-2,2-difluoroacetyl)oxyethyl adamantane-1-carboxylate?
2-(2-bromo-2,2-difluoroacetyl)oxyethyl adamantane-1-carboxylate has a molecular weight of 381.21 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-2,2-difluoroacetyl)oxyethyl adamantane-1-carboxylate is sourced from PubChem (CID 164579755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).