2,2-difluoroethyl 3-(hydroxymethyl)adamantane-1-carboxylate

C14H20F2O3 — CID 58225890

IUPAC2,2-difluoroethyl 3-(hydroxymethyl)adamantane-1-carboxylate
SMILESO=C(OCC(F)F)C12CC3CC(CC(CO)(C3)C1)C2
InChIInChI=1S/C14H20F2O3/c15-11(16)6-19-12(18)14-4-9-1-10(5-14)3-13(2-9,7-14)8-17/h9-11,17H,1-8H2
InChIKeyFLKGXPPBLBNWMX-UHFFFAOYSA-N
MW274.31 g/mol
LogP2.37
Rot. Bonds4

About 2,2-difluoroethyl 3-(hydroxymethyl)adamantane-1-carboxylate

2,2-difluoroethyl 3-(hydroxymethyl)adamantane-1-carboxylate (PubChem CID 58225890) has the molecular formula C14H20F2O3 and a molecular weight of 274.31 g/mol. Its IUPAC name is 2,2-difluoroethyl 3-(hydroxymethyl)adamantane-1-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 3-(hydroxymethyl)adamantane-1-carboxylate
PubChem CID58225890
Molecular FormulaC14H20F2O3
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name2,2-difluoroethyl 3-(hydroxymethyl)adamantane-1-carboxylate
SMILESO=C(OCC(F)F)C12CC3CC(CC(CO)(C3)C1)C2
InChIInChI=1S/C14H20F2O3/c15-11(16)6-19-12(18)14-4-9-1-10(5-14)3-13(2-9,7-14)8-17/h9-11,17H,1-8H2
InChIKeyFLKGXPPBLBNWMX-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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 3-(hydroxymethyl)adamantane-1-carboxylate?
The IUPAC name of 2,2-difluoroethyl 3-(hydroxymethyl)adamantane-1-carboxylate (CID 58225890) is 2,2-difluoroethyl 3-(hydroxymethyl)adamantane-1-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 3-(hydroxymethyl)adamantane-1-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 3-(hydroxymethyl)adamantane-1-carboxylate is O=C(OCC(F)F)C12CC3CC(CC(CO)(C3)C1)C2.
What is the InChIKey of 2,2-difluoroethyl 3-(hydroxymethyl)adamantane-1-carboxylate?
The InChIKey is FLKGXPPBLBNWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2O3/c15-11(16)6-19-12(18)14-4-9-1-10(5-14)3-13(2-9,7-14)8-17/h9-11,17H,1-8H2.
What are the key properties of 2,2-difluoroethyl 3-(hydroxymethyl)adamantane-1-carboxylate?
2,2-difluoroethyl 3-(hydroxymethyl)adamantane-1-carboxylate 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 2,2-difluoroethyl 3-(hydroxymethyl)adamantane-1-carboxylate is sourced from PubChem (CID 58225890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).