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

C14H20F2O2 — CID 58225922

IUPAC(3-methyl-1-adamantyl)methyl 2,2-difluoroacetate
SMILESCC12CC3CC(C1)CC(COC(=O)C(F)F)(C3)C2
InChIInChI=1S/C14H20F2O2/c1-13-3-9-2-10(4-13)6-14(5-9,7-13)8-18-12(17)11(15)16/h9-11H,2-8H2,1H3
InChIKeyWBLUTRRLCKZFRI-UHFFFAOYSA-N
MW258.31 g/mol
LogP3.40
Rot. Bonds3

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

(3-methyl-1-adamantyl)methyl 2,2-difluoroacetate (PubChem CID 58225922) has the molecular formula C14H20F2O2 and a molecular weight of 258.31 g/mol. Its IUPAC name is (3-methyl-1-adamantyl)methyl 2,2-difluoroacetate.

Molecular Properties

Compound Name(3-methyl-1-adamantyl)methyl 2,2-difluoroacetate
PubChem CID58225922
Molecular FormulaC14H20F2O2
Molecular Weight258.31 g/mol
Exact Mass258.14
IUPAC Name(3-methyl-1-adamantyl)methyl 2,2-difluoroacetate
SMILESCC12CC3CC(C1)CC(COC(=O)C(F)F)(C3)C2
InChIInChI=1S/C14H20F2O2/c1-13-3-9-2-10(4-13)6-14(5-9,7-13)8-18-12(17)11(15)16/h9-11H,2-8H2,1H3
InChIKeyWBLUTRRLCKZFRI-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-adamantyl)methyl 2,2-difluoroacetate?
The IUPAC name of (3-methyl-1-adamantyl)methyl 2,2-difluoroacetate (CID 58225922) is (3-methyl-1-adamantyl)methyl 2,2-difluoroacetate.
What is the SMILES notation for (3-methyl-1-adamantyl)methyl 2,2-difluoroacetate?
The canonical SMILES for (3-methyl-1-adamantyl)methyl 2,2-difluoroacetate is CC12CC3CC(C1)CC(COC(=O)C(F)F)(C3)C2.
What is the InChIKey of (3-methyl-1-adamantyl)methyl 2,2-difluoroacetate?
The InChIKey is WBLUTRRLCKZFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2O2/c1-13-3-9-2-10(4-13)6-14(5-9,7-13)8-18-12(17)11(15)16/h9-11H,2-8H2,1H3.
What are the key properties of (3-methyl-1-adamantyl)methyl 2,2-difluoroacetate?
(3-methyl-1-adamantyl)methyl 2,2-difluoroacetate has a molecular weight of 258.31 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-adamantyl)methyl 2,2-difluoroacetate is sourced from PubChem (CID 58225922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).