1-(1-adamantyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine

C16H26F3NO — CID 63488580

IUPAC1-(1-adamantyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
SMILESCC(NCCOCC(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H26F3NO/c1-11(20-2-3-21-10-16(17,18)19)15-7-12-4-13(8-15)6-14(5-12)9-15/h11-14,20H,2-10H2,1H3
InChIKeyMFGIYMVKVHORSI-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.76
Rot. Bonds6

About 1-(1-adamantyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine

1-(1-adamantyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine (PubChem CID 63488580) has the molecular formula C16H26F3NO and a molecular weight of 305.38 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine.

Molecular Properties

Compound Name1-(1-adamantyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
PubChem CID63488580
Molecular FormulaC16H26F3NO
Molecular Weight305.38 g/mol
Exact Mass305.20
IUPAC Name1-(1-adamantyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
SMILESCC(NCCOCC(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H26F3NO/c1-11(20-2-3-21-10-16(17,18)19)15-7-12-4-13(8-15)6-14(5-12)9-15/h11-14,20H,2-10H2,1H3
InChIKeyMFGIYMVKVHORSI-UHFFFAOYSA-N
XLogP3.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.76
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)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine?
The IUPAC name of 1-(1-adamantyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine (CID 63488580) is 1-(1-adamantyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine.
What is the SMILES notation for 1-(1-adamantyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine?
The canonical SMILES for 1-(1-adamantyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine is CC(NCCOCC(F)(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine?
The InChIKey is MFGIYMVKVHORSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3NO/c1-11(20-2-3-21-10-16(17,18)19)15-7-12-4-13(8-15)6-14(5-12)9-15/h11-14,20H,2-10H2,1H3.
What are the key properties of 1-(1-adamantyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine?
1-(1-adamantyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine has a molecular weight of 305.38 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine is sourced from PubChem (CID 63488580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).