1-(1-adamantyl)-2-(3,3,3-trifluoropropoxy)ethanamine

C15H24F3NO — CID 82954065

IUPAC1-(1-adamantyl)-2-(3,3,3-trifluoropropoxy)ethanamine
SMILESNC(COCCC(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24F3NO/c16-15(17,18)1-2-20-9-13(19)14-6-10-3-11(7-14)5-12(4-10)8-14/h10-13H,1-9,19H2
InChIKeyGLPSUKBEMHARBU-UHFFFAOYSA-N
MW291.36 g/mol
LogP3.50
Rot. Bonds5

About 1-(1-adamantyl)-2-(3,3,3-trifluoropropoxy)ethanamine

1-(1-adamantyl)-2-(3,3,3-trifluoropropoxy)ethanamine (PubChem CID 82954065) has the molecular formula C15H24F3NO and a molecular weight of 291.36 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(3,3,3-trifluoropropoxy)ethanamine.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(3,3,3-trifluoropropoxy)ethanamine
PubChem CID82954065
Molecular FormulaC15H24F3NO
Molecular Weight291.36 g/mol
Exact Mass291.18
IUPAC Name1-(1-adamantyl)-2-(3,3,3-trifluoropropoxy)ethanamine
SMILESNC(COCCC(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24F3NO/c16-15(17,18)1-2-20-9-13(19)14-6-10-3-11(7-14)5-12(4-10)8-14/h10-13H,1-9,19H2
InChIKeyGLPSUKBEMHARBU-UHFFFAOYSA-N
XLogP3.50
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(3,3,3-trifluoropropoxy)ethanamine?
The IUPAC name of 1-(1-adamantyl)-2-(3,3,3-trifluoropropoxy)ethanamine (CID 82954065) is 1-(1-adamantyl)-2-(3,3,3-trifluoropropoxy)ethanamine.
What is the SMILES notation for 1-(1-adamantyl)-2-(3,3,3-trifluoropropoxy)ethanamine?
The canonical SMILES for 1-(1-adamantyl)-2-(3,3,3-trifluoropropoxy)ethanamine is NC(COCCC(F)(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-(3,3,3-trifluoropropoxy)ethanamine?
The InChIKey is GLPSUKBEMHARBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3NO/c16-15(17,18)1-2-20-9-13(19)14-6-10-3-11(7-14)5-12(4-10)8-14/h10-13H,1-9,19H2.
What are the key properties of 1-(1-adamantyl)-2-(3,3,3-trifluoropropoxy)ethanamine?
1-(1-adamantyl)-2-(3,3,3-trifluoropropoxy)ethanamine has a molecular weight of 291.36 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(3,3,3-trifluoropropoxy)ethanamine is sourced from PubChem (CID 82954065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).