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

C15H22F2O2 — CID 58225973

IUPAC(3-ethyl-1-adamantyl)methyl 2,2-difluoroacetate
SMILESCCC12CC3CC(C1)CC(COC(=O)C(F)F)(C3)C2
InChIInChI=1S/C15H22F2O2/c1-2-14-4-10-3-11(5-14)7-15(6-10,8-14)9-19-13(18)12(16)17/h10-12H,2-9H2,1H3
InChIKeyYPSSLYBZOPEGLI-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.79
Rot. Bonds4

About (3-ethyl-1-adamantyl)methyl 2,2-difluoroacetate

(3-ethyl-1-adamantyl)methyl 2,2-difluoroacetate (PubChem CID 58225973) has the molecular formula C15H22F2O2 and a molecular weight of 272.33 g/mol. Its IUPAC name is (3-ethyl-1-adamantyl)methyl 2,2-difluoroacetate.

Molecular Properties

Compound Name(3-ethyl-1-adamantyl)methyl 2,2-difluoroacetate
PubChem CID58225973
Molecular FormulaC15H22F2O2
Molecular Weight272.33 g/mol
Exact Mass272.16
IUPAC Name(3-ethyl-1-adamantyl)methyl 2,2-difluoroacetate
SMILESCCC12CC3CC(C1)CC(COC(=O)C(F)F)(C3)C2
InChIInChI=1S/C15H22F2O2/c1-2-14-4-10-3-11(5-14)7-15(6-10,8-14)9-19-13(18)12(16)17/h10-12H,2-9H2,1H3
InChIKeyYPSSLYBZOPEGLI-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1-adamantyl)methyl 2,2-difluoroacetate?
The IUPAC name of (3-ethyl-1-adamantyl)methyl 2,2-difluoroacetate (CID 58225973) is (3-ethyl-1-adamantyl)methyl 2,2-difluoroacetate.
What is the SMILES notation for (3-ethyl-1-adamantyl)methyl 2,2-difluoroacetate?
The canonical SMILES for (3-ethyl-1-adamantyl)methyl 2,2-difluoroacetate is CCC12CC3CC(C1)CC(COC(=O)C(F)F)(C3)C2.
What is the InChIKey of (3-ethyl-1-adamantyl)methyl 2,2-difluoroacetate?
The InChIKey is YPSSLYBZOPEGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2O2/c1-2-14-4-10-3-11(5-14)7-15(6-10,8-14)9-19-13(18)12(16)17/h10-12H,2-9H2,1H3.
What are the key properties of (3-ethyl-1-adamantyl)methyl 2,2-difluoroacetate?
(3-ethyl-1-adamantyl)methyl 2,2-difluoroacetate has a molecular weight of 272.33 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1-adamantyl)methyl 2,2-difluoroacetate is sourced from PubChem (CID 58225973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).