4-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol

C16H26F2O2 — CID 58185922

IUPAC4-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol
SMILESCCC1(O)C2CC3CC(C2)C(COCC(C)(F)F)C1C3
InChIInChI=1S/C16H26F2O2/c1-3-16(19)12-5-10-4-11(7-12)13(14(16)6-10)8-20-9-15(2,17)18/h10-14,19H,3-9H2,1-2H3
InChIKeyPYKHOJMHRPJSLR-UHFFFAOYSA-N
MW288.38 g/mol
LogP3.48
Rot. Bonds5

About 4-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol

4-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol (PubChem CID 58185922) has the molecular formula C16H26F2O2 and a molecular weight of 288.38 g/mol. Its IUPAC name is 4-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol.

Molecular Properties

Compound Name4-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol
PubChem CID58185922
Molecular FormulaC16H26F2O2
Molecular Weight288.38 g/mol
Exact Mass288.19
IUPAC Name4-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol
SMILESCCC1(O)C2CC3CC(C2)C(COCC(C)(F)F)C1C3
InChIInChI=1S/C16H26F2O2/c1-3-16(19)12-5-10-4-11(7-12)13(14(16)6-10)8-20-9-15(2,17)18/h10-14,19H,3-9H2,1-2H3
InChIKeyPYKHOJMHRPJSLR-UHFFFAOYSA-N
XLogP3.48
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol?
The IUPAC name of 4-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol (CID 58185922) is 4-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol.
What is the SMILES notation for 4-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol?
The canonical SMILES for 4-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol is CCC1(O)C2CC3CC(C2)C(COCC(C)(F)F)C1C3.
What is the InChIKey of 4-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol?
The InChIKey is PYKHOJMHRPJSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F2O2/c1-3-16(19)12-5-10-4-11(7-12)13(14(16)6-10)8-20-9-15(2,17)18/h10-14,19H,3-9H2,1-2H3.
What are the key properties of 4-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol?
4-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol has a molecular weight of 288.38 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol is sourced from PubChem (CID 58185922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).