[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate

C15H20F2O4 — CID 58225740

IUPAC[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate
SMILESCC1(OC(=O)COC(=O)C(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C15H20F2O4/c1-15(21-12(18)7-20-14(19)13(16)17)10-3-8-2-9(5-10)6-11(15)4-8/h8-11,13H,2-7H2,1H3
InChIKeyQHUAMEZNBMKHQC-UHFFFAOYSA-N
MW302.32 g/mol
LogP2.55
Rot. Bonds4

About [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate

[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate (PubChem CID 58225740) has the molecular formula C15H20F2O4 and a molecular weight of 302.32 g/mol. Its IUPAC name is [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate.

Molecular Properties

Compound Name[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate
PubChem CID58225740
Molecular FormulaC15H20F2O4
Molecular Weight302.32 g/mol
Exact Mass302.13
IUPAC Name[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate
SMILESCC1(OC(=O)COC(=O)C(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C15H20F2O4/c1-15(21-12(18)7-20-14(19)13(16)17)10-3-8-2-9(5-10)6-11(15)4-8/h8-11,13H,2-7H2,1H3
InChIKeyQHUAMEZNBMKHQC-UHFFFAOYSA-N
XLogP2.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate?
The IUPAC name of [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate (CID 58225740) is [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate.
What is the SMILES notation for [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate?
The canonical SMILES for [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate is CC1(OC(=O)COC(=O)C(F)F)C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate?
The InChIKey is QHUAMEZNBMKHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O4/c1-15(21-12(18)7-20-14(19)13(16)17)10-3-8-2-9(5-10)6-11(15)4-8/h8-11,13H,2-7H2,1H3.
What are the key properties of [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate?
[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate has a molecular weight of 302.32 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate is sourced from PubChem (CID 58225740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).