2-[3-bromo-5-(trifluoromethyl)phenoxy]-N-[(3-methoxyphenyl)methyl]ethanamine

C17H17BrF3NO2 — CID 144790395

IUPAC2-[3-bromo-5-(trifluoromethyl)phenoxy]-N-[(3-methoxyphenyl)methyl]ethanamine
SMILESCOc1cccc(CNCCOc2cc(Br)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H17BrF3NO2/c1-23-15-4-2-3-12(7-15)11-22-5-6-24-16-9-13(17(19,20)21)8-14(18)10-16/h2-4,7-10,22H,5-6,11H2,1H3
InChIKeyTUCJAIWCZQGRLD-UHFFFAOYSA-N
MW404.23 g/mol
LogP4.65
Rot. Bonds7

About 2-[3-bromo-5-(trifluoromethyl)phenoxy]-N-[(3-methoxyphenyl)methyl]ethanamine

2-[3-bromo-5-(trifluoromethyl)phenoxy]-N-[(3-methoxyphenyl)methyl]ethanamine (PubChem CID 144790395) has the molecular formula C17H17BrF3NO2 and a molecular weight of 404.23 g/mol. Its IUPAC name is 2-[3-bromo-5-(trifluoromethyl)phenoxy]-N-[(3-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-[3-bromo-5-(trifluoromethyl)phenoxy]-N-[(3-methoxyphenyl)methyl]ethanamine
PubChem CID144790395
Molecular FormulaC17H17BrF3NO2
Molecular Weight404.23 g/mol
Exact Mass403.04
IUPAC Name2-[3-bromo-5-(trifluoromethyl)phenoxy]-N-[(3-methoxyphenyl)methyl]ethanamine
SMILESCOc1cccc(CNCCOc2cc(Br)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H17BrF3NO2/c1-23-15-4-2-3-12(7-15)11-22-5-6-24-16-9-13(17(19,20)21)8-14(18)10-16/h2-4,7-10,22H,5-6,11H2,1H3
InChIKeyTUCJAIWCZQGRLD-UHFFFAOYSA-N
XLogP4.65
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.23
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-bromo-5-(trifluoromethyl)phenoxy]-N-[(3-methoxyphenyl)methyl]ethanamine 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 2-[3-bromo-5-(trifluoromethyl)phenoxy]-N-[(3-methoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-[3-bromo-5-(trifluoromethyl)phenoxy]-N-[(3-methoxyphenyl)methyl]ethanamine (CID 144790395) is 2-[3-bromo-5-(trifluoromethyl)phenoxy]-N-[(3-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-[3-bromo-5-(trifluoromethyl)phenoxy]-N-[(3-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-[3-bromo-5-(trifluoromethyl)phenoxy]-N-[(3-methoxyphenyl)methyl]ethanamine is COc1cccc(CNCCOc2cc(Br)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-[3-bromo-5-(trifluoromethyl)phenoxy]-N-[(3-methoxyphenyl)methyl]ethanamine?
The InChIKey is TUCJAIWCZQGRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF3NO2/c1-23-15-4-2-3-12(7-15)11-22-5-6-24-16-9-13(17(19,20)21)8-14(18)10-16/h2-4,7-10,22H,5-6,11H2,1H3.
What are the key properties of 2-[3-bromo-5-(trifluoromethyl)phenoxy]-N-[(3-methoxyphenyl)methyl]ethanamine?
2-[3-bromo-5-(trifluoromethyl)phenoxy]-N-[(3-methoxyphenyl)methyl]ethanamine has a molecular weight of 404.23 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-(trifluoromethyl)phenoxy]-N-[(3-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 144790395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).