3-(2,2-difluoroethoxymethyl)-5-methoxyadamantan-1-ol

C14H22F2O3 — CID 58225771

IUPAC3-(2,2-difluoroethoxymethyl)-5-methoxyadamantan-1-ol
SMILESCOC12CC3CC(O)(CC(COCC(F)F)(C3)C1)C2
InChIInChI=1S/C14H22F2O3/c1-18-14-4-10-2-12(7-14,9-19-5-11(15)16)6-13(17,3-10)8-14/h10-11,17H,2-9H2,1H3
InChIKeyNJWMSSJVLKCIJU-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.37
Rot. Bonds5

About 3-(2,2-difluoroethoxymethyl)-5-methoxyadamantan-1-ol

3-(2,2-difluoroethoxymethyl)-5-methoxyadamantan-1-ol (PubChem CID 58225771) has the molecular formula C14H22F2O3 and a molecular weight of 276.32 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxymethyl)-5-methoxyadamantan-1-ol.

Molecular Properties

Compound Name3-(2,2-difluoroethoxymethyl)-5-methoxyadamantan-1-ol
PubChem CID58225771
Molecular FormulaC14H22F2O3
Molecular Weight276.32 g/mol
Exact Mass276.15
IUPAC Name3-(2,2-difluoroethoxymethyl)-5-methoxyadamantan-1-ol
SMILESCOC12CC3CC(O)(CC(COCC(F)F)(C3)C1)C2
InChIInChI=1S/C14H22F2O3/c1-18-14-4-10-2-12(7-14,9-19-5-11(15)16)6-13(17,3-10)8-14/h10-11,17H,2-9H2,1H3
InChIKeyNJWMSSJVLKCIJU-UHFFFAOYSA-N
XLogP2.37
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxymethyl)-5-methoxyadamantan-1-ol?
The IUPAC name of 3-(2,2-difluoroethoxymethyl)-5-methoxyadamantan-1-ol (CID 58225771) is 3-(2,2-difluoroethoxymethyl)-5-methoxyadamantan-1-ol.
What is the SMILES notation for 3-(2,2-difluoroethoxymethyl)-5-methoxyadamantan-1-ol?
The canonical SMILES for 3-(2,2-difluoroethoxymethyl)-5-methoxyadamantan-1-ol is COC12CC3CC(O)(CC(COCC(F)F)(C3)C1)C2.
What is the InChIKey of 3-(2,2-difluoroethoxymethyl)-5-methoxyadamantan-1-ol?
The InChIKey is NJWMSSJVLKCIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2O3/c1-18-14-4-10-2-12(7-14,9-19-5-11(15)16)6-13(17,3-10)8-14/h10-11,17H,2-9H2,1H3.
What are the key properties of 3-(2,2-difluoroethoxymethyl)-5-methoxyadamantan-1-ol?
3-(2,2-difluoroethoxymethyl)-5-methoxyadamantan-1-ol has a molecular weight of 276.32 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxymethyl)-5-methoxyadamantan-1-ol is sourced from PubChem (CID 58225771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).