methyl 2-(1-adamantyl)-2,2-difluoroacetate

C13H18F2O2 — CID 11053879

IUPACmethyl 2-(1-adamantyl)-2,2-difluoroacetate
SMILESCOC(=O)C(F)(F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H18F2O2/c1-17-11(16)13(14,15)12-5-8-2-9(6-12)4-10(3-8)7-12/h8-10H,2-7H2,1H3
InChIKeyYEHTUHUPOVGSCH-UHFFFAOYSA-N
MW244.28 g/mol
LogP3.01
Rot. Bonds2

About methyl 2-(1-adamantyl)-2,2-difluoroacetate

methyl 2-(1-adamantyl)-2,2-difluoroacetate (PubChem CID 11053879) has the molecular formula C13H18F2O2 and a molecular weight of 244.28 g/mol. Its IUPAC name is methyl 2-(1-adamantyl)-2,2-difluoroacetate.

Molecular Properties

Compound Namemethyl 2-(1-adamantyl)-2,2-difluoroacetate
PubChem CID11053879
Molecular FormulaC13H18F2O2
Molecular Weight244.28 g/mol
Exact Mass244.13
IUPAC Namemethyl 2-(1-adamantyl)-2,2-difluoroacetate
SMILESCOC(=O)C(F)(F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H18F2O2/c1-17-11(16)13(14,15)12-5-8-2-9(6-12)4-10(3-8)7-12/h8-10H,2-7H2,1H3
InChIKeyYEHTUHUPOVGSCH-UHFFFAOYSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-adamantyl)-2,2-difluoroacetate?
The IUPAC name of methyl 2-(1-adamantyl)-2,2-difluoroacetate (CID 11053879) is methyl 2-(1-adamantyl)-2,2-difluoroacetate.
What is the SMILES notation for methyl 2-(1-adamantyl)-2,2-difluoroacetate?
The canonical SMILES for methyl 2-(1-adamantyl)-2,2-difluoroacetate is COC(=O)C(F)(F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl 2-(1-adamantyl)-2,2-difluoroacetate?
The InChIKey is YEHTUHUPOVGSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O2/c1-17-11(16)13(14,15)12-5-8-2-9(6-12)4-10(3-8)7-12/h8-10H,2-7H2,1H3.
What are the key properties of methyl 2-(1-adamantyl)-2,2-difluoroacetate?
methyl 2-(1-adamantyl)-2,2-difluoroacetate has a molecular weight of 244.28 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-adamantyl)-2,2-difluoroacetate is sourced from PubChem (CID 11053879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).