N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine

C14H19F3N2O — CID 103982163

IUPACN-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
SMILESFC(F)(F)COCCNC1CCNCc2ccccc21
InChIInChI=1S/C14H19F3N2O/c15-14(16,17)10-20-8-7-19-13-5-6-18-9-11-3-1-2-4-12(11)13/h1-4,13,18-19H,5-10H2
InChIKeyXKETUXBCKPLXDS-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.39
Rot. Bonds5

About N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine

N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine (PubChem CID 103982163) has the molecular formula C14H19F3N2O and a molecular weight of 288.31 g/mol. Its IUPAC name is N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine.

Molecular Properties

Compound NameN-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
PubChem CID103982163
Molecular FormulaC14H19F3N2O
Molecular Weight288.31 g/mol
Exact Mass288.14
IUPAC NameN-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
SMILESFC(F)(F)COCCNC1CCNCc2ccccc21
InChIInChI=1S/C14H19F3N2O/c15-14(16,17)10-20-8-7-19-13-5-6-18-9-11-3-1-2-4-12(11)13/h1-4,13,18-19H,5-10H2
InChIKeyXKETUXBCKPLXDS-UHFFFAOYSA-N
XLogP2.39
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine?
The IUPAC name of N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine (CID 103982163) is N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine.
What is the SMILES notation for N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine?
The canonical SMILES for N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine is FC(F)(F)COCCNC1CCNCc2ccccc21.
What is the InChIKey of N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine?
The InChIKey is XKETUXBCKPLXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O/c15-14(16,17)10-20-8-7-19-13-5-6-18-9-11-3-1-2-4-12(11)13/h1-4,13,18-19H,5-10H2.
What are the key properties of N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine?
N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine has a molecular weight of 288.31 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine is sourced from PubChem (CID 103982163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).