1-(2,2,2-trifluoroethyl)azepan-3-amine

C8H15F3N2 — CID 139698930

IUPAC1-(2,2,2-trifluoroethyl)azepan-3-amine
SMILESNC1CCCCN(CC(F)(F)F)C1
InChIInChI=1S/C8H15F3N2/c9-8(10,11)6-13-4-2-1-3-7(12)5-13/h7H,1-6,12H2
InChIKeyAAZOFSROXVVDGV-UHFFFAOYSA-N
MW196.22 g/mol
LogP1.36
Rot. Bonds1

About 1-(2,2,2-trifluoroethyl)azepan-3-amine

1-(2,2,2-trifluoroethyl)azepan-3-amine (PubChem CID 139698930) has the molecular formula C8H15F3N2 and a molecular weight of 196.22 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethyl)azepan-3-amine.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethyl)azepan-3-amine
PubChem CID139698930
Molecular FormulaC8H15F3N2
Molecular Weight196.22 g/mol
Exact Mass196.12
IUPAC Name1-(2,2,2-trifluoroethyl)azepan-3-amine
SMILESNC1CCCCN(CC(F)(F)F)C1
InChIInChI=1S/C8H15F3N2/c9-8(10,11)6-13-4-2-1-3-7(12)5-13/h7H,1-6,12H2
InChIKeyAAZOFSROXVVDGV-UHFFFAOYSA-N
XLogP1.36
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(2,2,2-trifluoroethyl)azepan-3-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-(2,2,2-trifluoroethyl)azepan-3-amine?
The IUPAC name of 1-(2,2,2-trifluoroethyl)azepan-3-amine (CID 139698930) is 1-(2,2,2-trifluoroethyl)azepan-3-amine.
What is the SMILES notation for 1-(2,2,2-trifluoroethyl)azepan-3-amine?
The canonical SMILES for 1-(2,2,2-trifluoroethyl)azepan-3-amine is NC1CCCCN(CC(F)(F)F)C1.
What is the InChIKey of 1-(2,2,2-trifluoroethyl)azepan-3-amine?
The InChIKey is AAZOFSROXVVDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2/c9-8(10,11)6-13-4-2-1-3-7(12)5-13/h7H,1-6,12H2.
What are the key properties of 1-(2,2,2-trifluoroethyl)azepan-3-amine?
1-(2,2,2-trifluoroethyl)azepan-3-amine has a molecular weight of 196.22 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethyl)azepan-3-amine is sourced from PubChem (CID 139698930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).