[3-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoroacetate

C14H20F2O3 — CID 58225798

IUPAC[3-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoroacetate
SMILESO=C(OCC12CC3CC(CC(CO)(C3)C1)C2)C(F)F
InChIInChI=1S/C14H20F2O3/c15-11(16)12(18)19-8-14-4-9-1-10(5-14)3-13(2-9,6-14)7-17/h9-11,17H,1-8H2
InChIKeyNMCOJLRPHPJRGR-UHFFFAOYSA-N
MW274.31 g/mol
LogP2.37
Rot. Bonds4

About [3-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoroacetate

[3-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoroacetate (PubChem CID 58225798) has the molecular formula C14H20F2O3 and a molecular weight of 274.31 g/mol. Its IUPAC name is [3-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoroacetate.

Molecular Properties

Compound Name[3-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoroacetate
PubChem CID58225798
Molecular FormulaC14H20F2O3
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name[3-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoroacetate
SMILESO=C(OCC12CC3CC(CC(CO)(C3)C1)C2)C(F)F
InChIInChI=1S/C14H20F2O3/c15-11(16)12(18)19-8-14-4-9-1-10(5-14)3-13(2-9,6-14)7-17/h9-11,17H,1-8H2
InChIKeyNMCOJLRPHPJRGR-UHFFFAOYSA-N
XLogP2.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [3-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoroacetate with MolForge

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

Launch Full Analysis

Related Compounds

1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 58696662
[3-(hydroxymethyl)-1-adamantyl]methyl 2-(2-bromoacetyl)oxyacetate
CID 87180153
[3-[(2,2-difluoroacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate
CID 58225849
[3-(sulfanylmethyl)-1-adamantyl]methyl 2-(trifluoromethyl)prop-2-enoate
CID 87739568
2-[(5S,7R)-3-(hydroxymethyl)-1-adamantyl]ethanol
CID 853564
[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate
CID 59814175
[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propanoate
CID 59814326
[3-(hydroxymethyl)-1-adamantyl] 2-methylbutanoate
CID 58887213
(3,5-dihydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;(3,5-dihydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;[3-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoropropanoate;bis([3-(hydroxymethyl)-1-adamantyl]methyl 2-fluoro-2-methylpropanoate);[3-(hydroxymethyl)-1-adamantyl]methyl 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 158626237
(3-methoxy-1-adamantyl)methyl acetate
CID 118908215
1-adamantyl 2,2-difluoroacetate
CID 58225853
methyl 2-[[2-[3-[2-[(1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]-1-adamantyl]acetyl]amino]propanoate
CID 4303271

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoroacetate?
The IUPAC name of [3-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoroacetate (CID 58225798) is [3-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoroacetate.
What is the SMILES notation for [3-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoroacetate?
The canonical SMILES for [3-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoroacetate is O=C(OCC12CC3CC(CC(CO)(C3)C1)C2)C(F)F.
What is the InChIKey of [3-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoroacetate?
The InChIKey is NMCOJLRPHPJRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2O3/c15-11(16)12(18)19-8-14-4-9-1-10(5-14)3-13(2-9,6-14)7-17/h9-11,17H,1-8H2.
What are the key properties of [3-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoroacetate?
[3-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoroacetate has a molecular weight of 274.31 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoroacetate is sourced from PubChem (CID 58225798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).