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

C15H25F2NO — CID 82004959

IUPAC1-(1-adamantyl)-2-(2,2-difluoroethoxy)-N-methylethanamine
SMILESCNC(COCC(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H25F2NO/c1-18-13(8-19-9-14(16)17)15-5-10-2-11(6-15)4-12(3-10)7-15/h10-14,18H,2-9H2,1H3
InChIKeyJPRRVTLCKJDFMF-UHFFFAOYSA-N
MW273.37 g/mol
LogP3.07
Rot. Bonds6

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

1-(1-adamantyl)-2-(2,2-difluoroethoxy)-N-methylethanamine (PubChem CID 82004959) has the molecular formula C15H25F2NO and a molecular weight of 273.37 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(2,2-difluoroethoxy)-N-methylethanamine.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(2,2-difluoroethoxy)-N-methylethanamine
PubChem CID82004959
Molecular FormulaC15H25F2NO
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Name1-(1-adamantyl)-2-(2,2-difluoroethoxy)-N-methylethanamine
SMILESCNC(COCC(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H25F2NO/c1-18-13(8-19-9-14(16)17)15-5-10-2-11(6-15)4-12(3-10)7-15/h10-14,18H,2-9H2,1H3
InChIKeyJPRRVTLCKJDFMF-UHFFFAOYSA-N
XLogP3.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 53.07
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-methylethanamine?
The IUPAC name of 1-(1-adamantyl)-2-(2,2-difluoroethoxy)-N-methylethanamine (CID 82004959) is 1-(1-adamantyl)-2-(2,2-difluoroethoxy)-N-methylethanamine.
What is the SMILES notation for 1-(1-adamantyl)-2-(2,2-difluoroethoxy)-N-methylethanamine?
The canonical SMILES for 1-(1-adamantyl)-2-(2,2-difluoroethoxy)-N-methylethanamine is CNC(COCC(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-(2,2-difluoroethoxy)-N-methylethanamine?
The InChIKey is JPRRVTLCKJDFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F2NO/c1-18-13(8-19-9-14(16)17)15-5-10-2-11(6-15)4-12(3-10)7-15/h10-14,18H,2-9H2,1H3.
What are the key properties of 1-(1-adamantyl)-2-(2,2-difluoroethoxy)-N-methylethanamine?
1-(1-adamantyl)-2-(2,2-difluoroethoxy)-N-methylethanamine has a molecular weight of 273.37 g/mol, XLogP of 3.07, 6 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-methylethanamine is sourced from PubChem (CID 82004959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).