2-(1-adamantyloxy)-2,2-difluoroacetate

C12H15F2O3- — CID 162451011

IUPAC2-(1-adamantyloxy)-2,2-difluoroacetate
SMILESO=C([O-])C(F)(F)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H16F2O3/c13-12(14,10(15)16)17-11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,15,16)/p-1
InChIKeyZBVYKZPVMFKQCS-UHFFFAOYSA-M
MW245.24 g/mol
LogP1.31
Rot. Bonds3

About 2-(1-adamantyloxy)-2,2-difluoroacetate

2-(1-adamantyloxy)-2,2-difluoroacetate (PubChem CID 162451011) has the molecular formula C12H15F2O3- and a molecular weight of 245.24 g/mol. Its IUPAC name is 2-(1-adamantyloxy)-2,2-difluoroacetate.

Molecular Properties

Compound Name2-(1-adamantyloxy)-2,2-difluoroacetate
PubChem CID162451011
Molecular FormulaC12H15F2O3-
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Name2-(1-adamantyloxy)-2,2-difluoroacetate
SMILESO=C([O-])C(F)(F)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H16F2O3/c13-12(14,10(15)16)17-11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,15,16)/p-1
InChIKeyZBVYKZPVMFKQCS-UHFFFAOYSA-M
XLogP1.31
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyloxy)-2,2-difluoroacetate?
The IUPAC name of 2-(1-adamantyloxy)-2,2-difluoroacetate (CID 162451011) is 2-(1-adamantyloxy)-2,2-difluoroacetate.
What is the SMILES notation for 2-(1-adamantyloxy)-2,2-difluoroacetate?
The canonical SMILES for 2-(1-adamantyloxy)-2,2-difluoroacetate is O=C([O-])C(F)(F)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyloxy)-2,2-difluoroacetate?
The InChIKey is ZBVYKZPVMFKQCS-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16F2O3/c13-12(14,10(15)16)17-11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,15,16)/p-1.
What are the key properties of 2-(1-adamantyloxy)-2,2-difluoroacetate?
2-(1-adamantyloxy)-2,2-difluoroacetate has a molecular weight of 245.24 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyloxy)-2,2-difluoroacetate is sourced from PubChem (CID 162451011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).