N-ethyl-1-(4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine

C16H23F3N2 — CID 114336343

IUPACN-ethyl-1-(4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
SMILESCCNC1CCCN(CCCC(F)(F)F)c2ccccc21
InChIInChI=1S/C16H23F3N2/c1-2-20-14-8-5-11-21(12-6-10-16(17,18)19)15-9-4-3-7-13(14)15/h3-4,7,9,14,20H,2,5-6,8,10-12H2,1H3
InChIKeyOWBHTOJLMRSJNA-UHFFFAOYSA-N
MW300.37 g/mol
LogP4.28
Rot. Bonds5

About N-ethyl-1-(4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine

N-ethyl-1-(4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine (PubChem CID 114336343) has the molecular formula C16H23F3N2 and a molecular weight of 300.37 g/mol. Its IUPAC name is N-ethyl-1-(4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine.

Molecular Properties

Compound NameN-ethyl-1-(4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
PubChem CID114336343
Molecular FormulaC16H23F3N2
Molecular Weight300.37 g/mol
Exact Mass300.18
IUPAC NameN-ethyl-1-(4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
SMILESCCNC1CCCN(CCCC(F)(F)F)c2ccccc21
InChIInChI=1S/C16H23F3N2/c1-2-20-14-8-5-11-21(12-6-10-16(17,18)19)15-9-4-3-7-13(14)15/h3-4,7,9,14,20H,2,5-6,8,10-12H2,1H3
InChIKeyOWBHTOJLMRSJNA-UHFFFAOYSA-N
XLogP4.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-ethyl-1-(4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-1-benzazepin-5-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 N-ethyl-1-(4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
The IUPAC name of N-ethyl-1-(4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine (CID 114336343) is N-ethyl-1-(4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine.
What is the SMILES notation for N-ethyl-1-(4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
The canonical SMILES for N-ethyl-1-(4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine is CCNC1CCCN(CCCC(F)(F)F)c2ccccc21.
What is the InChIKey of N-ethyl-1-(4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
The InChIKey is OWBHTOJLMRSJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2/c1-2-20-14-8-5-11-21(12-6-10-16(17,18)19)15-9-4-3-7-13(14)15/h3-4,7,9,14,20H,2,5-6,8,10-12H2,1H3.
What are the key properties of N-ethyl-1-(4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
N-ethyl-1-(4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine has a molecular weight of 300.37 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine is sourced from PubChem (CID 114336343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).