(3,5-dimethyl-1-adamantyl)methyl 2,2-difluoroacetate

C15H22F2O2 — CID 58225949

IUPAC(3,5-dimethyl-1-adamantyl)methyl 2,2-difluoroacetate
SMILESCC12CC3CC(C)(C1)CC(COC(=O)C(F)F)(C3)C2
InChIInChI=1S/C15H22F2O2/c1-13-3-10-4-14(2,6-13)8-15(5-10,7-13)9-19-12(18)11(16)17/h10-11H,3-9H2,1-2H3
InChIKeyBDURTUPQUABCRR-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.79
Rot. Bonds3

About (3,5-dimethyl-1-adamantyl)methyl 2,2-difluoroacetate

(3,5-dimethyl-1-adamantyl)methyl 2,2-difluoroacetate (PubChem CID 58225949) has the molecular formula C15H22F2O2 and a molecular weight of 272.33 g/mol. Its IUPAC name is (3,5-dimethyl-1-adamantyl)methyl 2,2-difluoroacetate.

Molecular Properties

Compound Name(3,5-dimethyl-1-adamantyl)methyl 2,2-difluoroacetate
PubChem CID58225949
Molecular FormulaC15H22F2O2
Molecular Weight272.33 g/mol
Exact Mass272.16
IUPAC Name(3,5-dimethyl-1-adamantyl)methyl 2,2-difluoroacetate
SMILESCC12CC3CC(C)(C1)CC(COC(=O)C(F)F)(C3)C2
InChIInChI=1S/C15H22F2O2/c1-13-3-10-4-14(2,6-13)8-15(5-10,7-13)9-19-12(18)11(16)17/h10-11H,3-9H2,1-2H3
InChIKeyBDURTUPQUABCRR-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1-adamantyl)methyl 2,2-difluoroacetate?
The IUPAC name of (3,5-dimethyl-1-adamantyl)methyl 2,2-difluoroacetate (CID 58225949) is (3,5-dimethyl-1-adamantyl)methyl 2,2-difluoroacetate.
What is the SMILES notation for (3,5-dimethyl-1-adamantyl)methyl 2,2-difluoroacetate?
The canonical SMILES for (3,5-dimethyl-1-adamantyl)methyl 2,2-difluoroacetate is CC12CC3CC(C)(C1)CC(COC(=O)C(F)F)(C3)C2.
What is the InChIKey of (3,5-dimethyl-1-adamantyl)methyl 2,2-difluoroacetate?
The InChIKey is BDURTUPQUABCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2O2/c1-13-3-10-4-14(2,6-13)8-15(5-10,7-13)9-19-12(18)11(16)17/h10-11H,3-9H2,1-2H3.
What are the key properties of (3,5-dimethyl-1-adamantyl)methyl 2,2-difluoroacetate?
(3,5-dimethyl-1-adamantyl)methyl 2,2-difluoroacetate has a molecular weight of 272.33 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1-adamantyl)methyl 2,2-difluoroacetate is sourced from PubChem (CID 58225949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).