3-bromo-N-[2-(3,4-difluorophenoxy)ethyl]benzamide

C15H12BrF2NO2 — CID 113102457

IUPAC3-bromo-N-[2-(3,4-difluorophenoxy)ethyl]benzamide
SMILESO=C(NCCOc1ccc(F)c(F)c1)c1cccc(Br)c1
InChIInChI=1S/C15H12BrF2NO2/c16-11-3-1-2-10(8-11)15(20)19-6-7-21-12-4-5-13(17)14(18)9-12/h1-5,8-9H,6-7H2,(H,19,20)
InChIKeyPGXJOLSJSDPPJJ-UHFFFAOYSA-N
MW356.17 g/mol
LogP3.54
Rot. Bonds5

About 3-bromo-N-[2-(3,4-difluorophenoxy)ethyl]benzamide

3-bromo-N-[2-(3,4-difluorophenoxy)ethyl]benzamide (PubChem CID 113102457) has the molecular formula C15H12BrF2NO2 and a molecular weight of 356.17 g/mol. Its IUPAC name is 3-bromo-N-[2-(3,4-difluorophenoxy)ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(3,4-difluorophenoxy)ethyl]benzamide
PubChem CID113102457
Molecular FormulaC15H12BrF2NO2
Molecular Weight356.17 g/mol
Exact Mass355.00
IUPAC Name3-bromo-N-[2-(3,4-difluorophenoxy)ethyl]benzamide
SMILESO=C(NCCOc1ccc(F)c(F)c1)c1cccc(Br)c1
InChIInChI=1S/C15H12BrF2NO2/c16-11-3-1-2-10(8-11)15(20)19-6-7-21-12-4-5-13(17)14(18)9-12/h1-5,8-9H,6-7H2,(H,19,20)
InChIKeyPGXJOLSJSDPPJJ-UHFFFAOYSA-N
XLogP3.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.17
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-N-[2-(3,4-difluorophenoxy)ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-N-[2-(4-methoxyphenoxy)ethyl]benzamide
CID 27173443
3,4-difluoro-N-[2-(4-fluorophenoxy)ethyl]benzamide
CID 30349624
3-bromo-N-[2-(4-propan-2-ylphenoxy)ethyl]benzamide
CID 113100329
N-[2-(4-chlorophenoxy)ethyl]-3-fluorobenzamide
CID 92748915
3,4-difluoro-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]benzamide
CID 87640488
2-amino-2-(3-bromophenyl)-N-[2-(3,4-difluorophenoxy)ethyl]propanamide
CID 166323733
4-[(carbamoylamino)methyl]-N-[2-(3,4-difluorophenoxy)ethyl]benzamide
CID 56803329
2-[(3-bromobenzoyl)amino]ethyl carbamate
CID 83203374
N-[4-(3-bromophenoxy)but-2-ynyl]-3,4-difluorobenzamide
CID 90576480
3,4-difluoro-N-[2-(2-fluorophenoxy)ethyl]benzamide
CID 113099201
N-[2-(4-chlorophenoxy)ethyl]-3-methylbenzamide
CID 2302635
N-[2-(3-bromophenoxy)ethyl]-3,5-dimethoxybenzamide
CID 113099639

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(3,4-difluorophenoxy)ethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-(3,4-difluorophenoxy)ethyl]benzamide (CID 113102457) is 3-bromo-N-[2-(3,4-difluorophenoxy)ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-(3,4-difluorophenoxy)ethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-(3,4-difluorophenoxy)ethyl]benzamide is O=C(NCCOc1ccc(F)c(F)c1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-(3,4-difluorophenoxy)ethyl]benzamide?
The InChIKey is PGXJOLSJSDPPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF2NO2/c16-11-3-1-2-10(8-11)15(20)19-6-7-21-12-4-5-13(17)14(18)9-12/h1-5,8-9H,6-7H2,(H,19,20).
What are the key properties of 3-bromo-N-[2-(3,4-difluorophenoxy)ethyl]benzamide?
3-bromo-N-[2-(3,4-difluorophenoxy)ethyl]benzamide has a molecular weight of 356.17 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(3,4-difluorophenoxy)ethyl]benzamide is sourced from PubChem (CID 113102457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).