3-(2,2-difluoroethoxymethyl)adamantan-1-ol

C13H20F2O2 — CID 58225762

IUPAC3-(2,2-difluoroethoxymethyl)adamantan-1-ol
SMILESOC12CC3CC(C1)CC(COCC(F)F)(C3)C2
InChIInChI=1S/C13H20F2O2/c14-11(15)6-17-8-12-2-9-1-10(3-12)5-13(16,4-9)7-12/h9-11,16H,1-8H2
InChIKeyPBLWFPHPSXYNKX-UHFFFAOYSA-N
MW246.30 g/mol
LogP2.60
Rot. Bonds4

About 3-(2,2-difluoroethoxymethyl)adamantan-1-ol

3-(2,2-difluoroethoxymethyl)adamantan-1-ol (PubChem CID 58225762) has the molecular formula C13H20F2O2 and a molecular weight of 246.30 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxymethyl)adamantan-1-ol.

Molecular Properties

Compound Name3-(2,2-difluoroethoxymethyl)adamantan-1-ol
PubChem CID58225762
Molecular FormulaC13H20F2O2
Molecular Weight246.30 g/mol
Exact Mass246.14
IUPAC Name3-(2,2-difluoroethoxymethyl)adamantan-1-ol
SMILESOC12CC3CC(C1)CC(COCC(F)F)(C3)C2
InChIInChI=1S/C13H20F2O2/c14-11(15)6-17-8-12-2-9-1-10(3-12)5-13(16,4-9)7-12/h9-11,16H,1-8H2
InChIKeyPBLWFPHPSXYNKX-UHFFFAOYSA-N
XLogP2.60
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(2,2-difluoroethoxymethyl)adamantan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxymethyl)adamantan-1-ol?
The IUPAC name of 3-(2,2-difluoroethoxymethyl)adamantan-1-ol (CID 58225762) is 3-(2,2-difluoroethoxymethyl)adamantan-1-ol.
What is the SMILES notation for 3-(2,2-difluoroethoxymethyl)adamantan-1-ol?
The canonical SMILES for 3-(2,2-difluoroethoxymethyl)adamantan-1-ol is OC12CC3CC(C1)CC(COCC(F)F)(C3)C2.
What is the InChIKey of 3-(2,2-difluoroethoxymethyl)adamantan-1-ol?
The InChIKey is PBLWFPHPSXYNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2O2/c14-11(15)6-17-8-12-2-9-1-10(3-12)5-13(16,4-9)7-12/h9-11,16H,1-8H2.
What are the key properties of 3-(2,2-difluoroethoxymethyl)adamantan-1-ol?
3-(2,2-difluoroethoxymethyl)adamantan-1-ol has a molecular weight of 246.30 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxymethyl)adamantan-1-ol is sourced from PubChem (CID 58225762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).