(2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate

C14H20F2O3 — CID 59602419

IUPAC(2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1O)C2
InChIInChI=1S/C14H20F2O3/c1-13(15,16)12(18)19-7-14-5-8-2-9(6-14)4-10(3-8)11(14)17/h8-11,17H,2-7H2,1H3
InChIKeyPFCNXNJCJWZRMM-UHFFFAOYSA-N
MW274.31 g/mol
LogP2.37
Rot. Bonds3

About (2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate

(2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate (PubChem CID 59602419) has the molecular formula C14H20F2O3 and a molecular weight of 274.31 g/mol. Its IUPAC name is (2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate.

Molecular Properties

Compound Name(2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate
PubChem CID59602419
Molecular FormulaC14H20F2O3
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name(2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1O)C2
InChIInChI=1S/C14H20F2O3/c1-13(15,16)12(18)19-7-14-5-8-2-9(6-14)4-10(3-8)11(14)17/h8-11,17H,2-7H2,1H3
InChIKeyPFCNXNJCJWZRMM-UHFFFAOYSA-N
XLogP2.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate?
The IUPAC name of (2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate (CID 59602419) is (2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate.
What is the SMILES notation for (2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate?
The canonical SMILES for (2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate is CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1O)C2.
What is the InChIKey of (2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate?
The InChIKey is PFCNXNJCJWZRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2O3/c1-13(15,16)12(18)19-7-14-5-8-2-9(6-14)4-10(3-8)11(14)17/h8-11,17H,2-7H2,1H3.
What are the key properties of (2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate?
(2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate has a molecular weight of 274.31 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate is sourced from PubChem (CID 59602419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).