1-(1-adamantyl)-2-(4,4,4-trifluorobutoxy)ethanamine

C16H26F3NO — CID 82782797

IUPAC1-(1-adamantyl)-2-(4,4,4-trifluorobutoxy)ethanamine
SMILESNC(COCCCC(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H26F3NO/c17-16(18,19)2-1-3-21-10-14(20)15-7-11-4-12(8-15)6-13(5-11)9-15/h11-14H,1-10,20H2
InChIKeyQHSDNRUZCMISIE-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.89
Rot. Bonds6

About 1-(1-adamantyl)-2-(4,4,4-trifluorobutoxy)ethanamine

1-(1-adamantyl)-2-(4,4,4-trifluorobutoxy)ethanamine (PubChem CID 82782797) has the molecular formula C16H26F3NO and a molecular weight of 305.38 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(4,4,4-trifluorobutoxy)ethanamine.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(4,4,4-trifluorobutoxy)ethanamine
PubChem CID82782797
Molecular FormulaC16H26F3NO
Molecular Weight305.38 g/mol
Exact Mass305.20
IUPAC Name1-(1-adamantyl)-2-(4,4,4-trifluorobutoxy)ethanamine
SMILESNC(COCCCC(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H26F3NO/c17-16(18,19)2-1-3-21-10-14(20)15-7-11-4-12(8-15)6-13(5-11)9-15/h11-14H,1-10,20H2
InChIKeyQHSDNRUZCMISIE-UHFFFAOYSA-N
XLogP3.89
TPSA35.25 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 ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(1-adamantyl)-2-(4,4,4-trifluorobutoxy)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-Adamantyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 16785317
1-(1-adamantyl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine
CID 61756103
1-(1-adamantyl)-N-ethyl-2-(2,2,2-trifluoroethoxy)ethanamine
CID 63474496
1-(1-adamantyl)-N-methyl-2-(1,1,1-trifluoropropan-2-yloxy)ethanamine
CID 66274783
1-(1-Adamantyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanamine
CID 66275214
1-(1-adamantyl)-2-(2,2-difluoroethoxy)-N-ethylethanamine
CID 82003946
1-(1-adamantyl)-2-(2,2-difluoroethoxy)-N-methylethanamine
CID 82004959
1-(1-Adamantyl)-2-(2,2-difluoroethoxy)ethanamine
CID 82005059
N-[1-(1-adamantyl)-2-(2,2-difluoroethoxy)ethyl]propan-1-amine
CID 82006053
1-(1-Adamantyl)-2-(3,3,3-trifluoropropoxy)ethanamine
CID 82954065
1-(1-adamantyl)-N-methyl-2-(3,3,3-trifluoropropoxy)ethanamine
CID 82960799
2-[2-(1-Adamantyl)ethoxy]ethanamine
CID 20222829

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(4,4,4-trifluorobutoxy)ethanamine?
The IUPAC name of 1-(1-adamantyl)-2-(4,4,4-trifluorobutoxy)ethanamine (CID 82782797) is 1-(1-adamantyl)-2-(4,4,4-trifluorobutoxy)ethanamine.
What is the SMILES notation for 1-(1-adamantyl)-2-(4,4,4-trifluorobutoxy)ethanamine?
The canonical SMILES for 1-(1-adamantyl)-2-(4,4,4-trifluorobutoxy)ethanamine is NC(COCCCC(F)(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-(4,4,4-trifluorobutoxy)ethanamine?
The InChIKey is QHSDNRUZCMISIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3NO/c17-16(18,19)2-1-3-21-10-14(20)15-7-11-4-12(8-15)6-13(5-11)9-15/h11-14H,1-10,20H2.
What are the key properties of 1-(1-adamantyl)-2-(4,4,4-trifluorobutoxy)ethanamine?
1-(1-adamantyl)-2-(4,4,4-trifluorobutoxy)ethanamine has a molecular weight of 305.38 g/mol, XLogP of 3.89, 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-(4,4,4-trifluorobutoxy)ethanamine is sourced from PubChem (CID 82782797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).