N-(2-bromoethoxy)-1,2-bis(2-fluorophenyl)ethenamine

C16H14BrF2NO — CID 57042642

IUPACN-(2-bromoethoxy)-1,2-bis(2-fluorophenyl)ethenamine
SMILESFc1ccccc1C=C(NOCCBr)c1ccccc1F
InChIInChI=1S/C16H14BrF2NO/c17-9-10-21-20-16(13-6-2-4-8-15(13)19)11-12-5-1-3-7-14(12)18/h1-8,11,20H,9-10H2
InChIKeyODXSIVTYGHFOQC-UHFFFAOYSA-N
MW354.19 g/mol
LogP4.38
Rot. Bonds6

About N-(2-bromoethoxy)-1,2-bis(2-fluorophenyl)ethenamine

N-(2-bromoethoxy)-1,2-bis(2-fluorophenyl)ethenamine (PubChem CID 57042642) has the molecular formula C16H14BrF2NO and a molecular weight of 354.19 g/mol. Its IUPAC name is N-(2-bromoethoxy)-1,2-bis(2-fluorophenyl)ethenamine.

Molecular Properties

Compound NameN-(2-bromoethoxy)-1,2-bis(2-fluorophenyl)ethenamine
PubChem CID57042642
Molecular FormulaC16H14BrF2NO
Molecular Weight354.19 g/mol
Exact Mass353.02
IUPAC NameN-(2-bromoethoxy)-1,2-bis(2-fluorophenyl)ethenamine
SMILESFc1ccccc1C=C(NOCCBr)c1ccccc1F
InChIInChI=1S/C16H14BrF2NO/c17-9-10-21-20-16(13-6-2-4-8-15(13)19)11-12-5-1-3-7-14(12)18/h1-8,11,20H,9-10H2
InChIKeyODXSIVTYGHFOQC-UHFFFAOYSA-N
XLogP4.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze N-(2-bromoethoxy)-1,2-bis(2-fluorophenyl)ethenamine 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-(2-bromoethoxy)-1,2-bis(2-fluorophenyl)ethenamine?
The IUPAC name of N-(2-bromoethoxy)-1,2-bis(2-fluorophenyl)ethenamine (CID 57042642) is N-(2-bromoethoxy)-1,2-bis(2-fluorophenyl)ethenamine.
What is the SMILES notation for N-(2-bromoethoxy)-1,2-bis(2-fluorophenyl)ethenamine?
The canonical SMILES for N-(2-bromoethoxy)-1,2-bis(2-fluorophenyl)ethenamine is Fc1ccccc1C=C(NOCCBr)c1ccccc1F.
What is the InChIKey of N-(2-bromoethoxy)-1,2-bis(2-fluorophenyl)ethenamine?
The InChIKey is ODXSIVTYGHFOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF2NO/c17-9-10-21-20-16(13-6-2-4-8-15(13)19)11-12-5-1-3-7-14(12)18/h1-8,11,20H,9-10H2.
What are the key properties of N-(2-bromoethoxy)-1,2-bis(2-fluorophenyl)ethenamine?
N-(2-bromoethoxy)-1,2-bis(2-fluorophenyl)ethenamine has a molecular weight of 354.19 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethoxy)-1,2-bis(2-fluorophenyl)ethenamine is sourced from PubChem (CID 57042642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).