(2-methyl-2-adamantyl) 2,3-difluoropropanoate

C14H20F2O2 — CID 58823656

IUPAC(2-methyl-2-adamantyl) 2,3-difluoropropanoate
SMILESCC1(OC(=O)C(F)CF)C2CC3CC(C2)CC1C3
InChIInChI=1S/C14H20F2O2/c1-14(18-13(17)12(16)7-15)10-3-8-2-9(5-10)6-11(14)4-8/h8-12H,2-7H2,1H3
InChIKeyISODWNASEXUUIM-UHFFFAOYSA-N
MW258.31 g/mol
LogP3.05
Rot. Bonds3

About (2-methyl-2-adamantyl) 2,3-difluoropropanoate

(2-methyl-2-adamantyl) 2,3-difluoropropanoate (PubChem CID 58823656) has the molecular formula C14H20F2O2 and a molecular weight of 258.31 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2,3-difluoropropanoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 2,3-difluoropropanoate
PubChem CID58823656
Molecular FormulaC14H20F2O2
Molecular Weight258.31 g/mol
Exact Mass258.14
IUPAC Name(2-methyl-2-adamantyl) 2,3-difluoropropanoate
SMILESCC1(OC(=O)C(F)CF)C2CC3CC(C2)CC1C3
InChIInChI=1S/C14H20F2O2/c1-14(18-13(17)12(16)7-15)10-3-8-2-9(5-10)6-11(14)4-8/h8-12H,2-7H2,1H3
InChIKeyISODWNASEXUUIM-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 2,3-difluoropropanoate?
The IUPAC name of (2-methyl-2-adamantyl) 2,3-difluoropropanoate (CID 58823656) is (2-methyl-2-adamantyl) 2,3-difluoropropanoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 2,3-difluoropropanoate?
The canonical SMILES for (2-methyl-2-adamantyl) 2,3-difluoropropanoate is CC1(OC(=O)C(F)CF)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 2,3-difluoropropanoate?
The InChIKey is ISODWNASEXUUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2O2/c1-14(18-13(17)12(16)7-15)10-3-8-2-9(5-10)6-11(14)4-8/h8-12H,2-7H2,1H3.
What are the key properties of (2-methyl-2-adamantyl) 2,3-difluoropropanoate?
(2-methyl-2-adamantyl) 2,3-difluoropropanoate has a molecular weight of 258.31 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 2,3-difluoropropanoate is sourced from PubChem (CID 58823656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).