1-(1-adamantyl)-2-(2,2-difluoroethoxy)-N-ethylethanamine

C16H27F2NO — CID 82003946

IUPAC1-(1-adamantyl)-2-(2,2-difluoroethoxy)-N-ethylethanamine
SMILESCCNC(COCC(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H27F2NO/c1-2-19-14(9-20-10-15(17)18)16-6-11-3-12(7-16)5-13(4-11)8-16/h11-15,19H,2-10H2,1H3
InChIKeyIMPYWKXDLIRZHO-UHFFFAOYSA-N
MW287.39 g/mol
LogP3.46
Rot. Bonds7

About 1-(1-adamantyl)-2-(2,2-difluoroethoxy)-N-ethylethanamine

1-(1-adamantyl)-2-(2,2-difluoroethoxy)-N-ethylethanamine (PubChem CID 82003946) has the molecular formula C16H27F2NO and a molecular weight of 287.39 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(2,2-difluoroethoxy)-N-ethylethanamine.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(2,2-difluoroethoxy)-N-ethylethanamine
PubChem CID82003946
Molecular FormulaC16H27F2NO
Molecular Weight287.39 g/mol
Exact Mass287.21
IUPAC Name1-(1-adamantyl)-2-(2,2-difluoroethoxy)-N-ethylethanamine
SMILESCCNC(COCC(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H27F2NO/c1-2-19-14(9-20-10-15(17)18)16-6-11-3-12(7-16)5-13(4-11)8-16/h11-15,19H,2-10H2,1H3
InChIKeyIMPYWKXDLIRZHO-UHFFFAOYSA-N
XLogP3.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(2,2-difluoroethoxy)-N-ethylethanamine?
The IUPAC name of 1-(1-adamantyl)-2-(2,2-difluoroethoxy)-N-ethylethanamine (CID 82003946) is 1-(1-adamantyl)-2-(2,2-difluoroethoxy)-N-ethylethanamine.
What is the SMILES notation for 1-(1-adamantyl)-2-(2,2-difluoroethoxy)-N-ethylethanamine?
The canonical SMILES for 1-(1-adamantyl)-2-(2,2-difluoroethoxy)-N-ethylethanamine is CCNC(COCC(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-(2,2-difluoroethoxy)-N-ethylethanamine?
The InChIKey is IMPYWKXDLIRZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F2NO/c1-2-19-14(9-20-10-15(17)18)16-6-11-3-12(7-16)5-13(4-11)8-16/h11-15,19H,2-10H2,1H3.
What are the key properties of 1-(1-adamantyl)-2-(2,2-difluoroethoxy)-N-ethylethanamine?
1-(1-adamantyl)-2-(2,2-difluoroethoxy)-N-ethylethanamine has a molecular weight of 287.39 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(2,2-difluoroethoxy)-N-ethylethanamine is sourced from PubChem (CID 82003946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).