1-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-amine

C12H23F3N2O — CID 65078240

IUPAC1-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-amine
SMILESCCN1CCCC(NCCOCC(F)(F)F)CC1
InChIInChI=1S/C12H23F3N2O/c1-2-17-7-3-4-11(5-8-17)16-6-9-18-10-12(13,14)15/h11,16H,2-10H2,1H3
InChIKeyYPNCPZMDDVRMJL-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.03
Rot. Bonds6

About 1-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-amine

1-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-amine (PubChem CID 65078240) has the molecular formula C12H23F3N2O and a molecular weight of 268.32 g/mol. Its IUPAC name is 1-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-amine.

Molecular Properties

Compound Name1-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-amine
PubChem CID65078240
Molecular FormulaC12H23F3N2O
Molecular Weight268.32 g/mol
Exact Mass268.18
IUPAC Name1-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-amine
SMILESCCN1CCCC(NCCOCC(F)(F)F)CC1
InChIInChI=1S/C12H23F3N2O/c1-2-17-7-3-4-11(5-8-17)16-6-9-18-10-12(13,14)15/h11,16H,2-10H2,1H3
InChIKeyYPNCPZMDDVRMJL-UHFFFAOYSA-N
XLogP2.03
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-amine?
The IUPAC name of 1-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-amine (CID 65078240) is 1-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-amine.
What is the SMILES notation for 1-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-amine?
The canonical SMILES for 1-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-amine is CCN1CCCC(NCCOCC(F)(F)F)CC1.
What is the InChIKey of 1-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-amine?
The InChIKey is YPNCPZMDDVRMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2O/c1-2-17-7-3-4-11(5-8-17)16-6-9-18-10-12(13,14)15/h11,16H,2-10H2,1H3.
What are the key properties of 1-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-amine?
1-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-amine has a molecular weight of 268.32 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-amine is sourced from PubChem (CID 65078240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).