2-bromo-4-fluoro-1-[3-(4-methoxyphenyl)prop-2-ynoxy]benzene

C16H12BrFO2 — CID 71697679

IUPAC2-bromo-4-fluoro-1-[3-(4-methoxyphenyl)prop-2-ynoxy]benzene
SMILESCOc1ccc(C#CCOc2ccc(F)cc2Br)cc1
InChIInChI=1S/C16H12BrFO2/c1-19-14-7-4-12(5-8-14)3-2-10-20-16-9-6-13(18)11-15(16)17/h4-9,11H,10H2,1H3
InChIKeyVWNCGDCJPNRZBR-UHFFFAOYSA-N
MW335.17 g/mol
LogP4.03
Rot. Bonds3

About 2-bromo-4-fluoro-1-[3-(4-methoxyphenyl)prop-2-ynoxy]benzene

2-bromo-4-fluoro-1-[3-(4-methoxyphenyl)prop-2-ynoxy]benzene (PubChem CID 71697679) has the molecular formula C16H12BrFO2 and a molecular weight of 335.17 g/mol. Its IUPAC name is 2-bromo-4-fluoro-1-[3-(4-methoxyphenyl)prop-2-ynoxy]benzene.

Molecular Properties

Compound Name2-bromo-4-fluoro-1-[3-(4-methoxyphenyl)prop-2-ynoxy]benzene
PubChem CID71697679
Molecular FormulaC16H12BrFO2
Molecular Weight335.17 g/mol
Exact Mass334.00
IUPAC Name2-bromo-4-fluoro-1-[3-(4-methoxyphenyl)prop-2-ynoxy]benzene
SMILESCOc1ccc(C#CCOc2ccc(F)cc2Br)cc1
InChIInChI=1S/C16H12BrFO2/c1-19-14-7-4-12(5-8-14)3-2-10-20-16-9-6-13(18)11-15(16)17/h4-9,11H,10H2,1H3
InChIKeyVWNCGDCJPNRZBR-UHFFFAOYSA-N
XLogP4.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.17
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-4-fluoro-1-[3-(4-methoxyphenyl)prop-2-ynoxy]benzene 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

1-[3-(4-methoxyphenyl)prop-2-ynoxy]naphthalene
CID 135016241
1-methoxy-3-[3-(4-methoxyphenyl)prop-2-ynoxy]benzene
CID 165353497
2-[(2-bromo-4-methoxyphenoxy)methyl]-4-fluorobenzonitrile
CID 104704645
2-(bromomethyl)-4-fluoro-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]benzene
CID 67351737
(2-bromo-4-fluorophenyl) 4-methoxybenzoate
CID 530779
[2-[(2-bromo-4-methoxyphenoxy)methyl]-4-fluorophenyl]methanamine
CID 104706865
1-fluoro-4-[3-(4-phenoxyphenoxy)prop-1-ynyl]benzene
CID 13313471
2-(2-bromo-4-fluorophenoxy)-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 18115468
N-[[5-fluoro-2-(3-phenylprop-2-ynoxy)phenyl]methyl]ethanamine
CID 107695708
3-(2-bromo-4-fluorophenoxy)-2-methylpropan-1-amine
CID 43531039
[4-[3-(2-bromo-4-fluorophenoxy)propoxy]phenyl]methanamine
CID 43531037
2-fluoro-6-[2-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857229

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-1-[3-(4-methoxyphenyl)prop-2-ynoxy]benzene?
The IUPAC name of 2-bromo-4-fluoro-1-[3-(4-methoxyphenyl)prop-2-ynoxy]benzene (CID 71697679) is 2-bromo-4-fluoro-1-[3-(4-methoxyphenyl)prop-2-ynoxy]benzene.
What is the SMILES notation for 2-bromo-4-fluoro-1-[3-(4-methoxyphenyl)prop-2-ynoxy]benzene?
The canonical SMILES for 2-bromo-4-fluoro-1-[3-(4-methoxyphenyl)prop-2-ynoxy]benzene is COc1ccc(C#CCOc2ccc(F)cc2Br)cc1.
What is the InChIKey of 2-bromo-4-fluoro-1-[3-(4-methoxyphenyl)prop-2-ynoxy]benzene?
The InChIKey is VWNCGDCJPNRZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFO2/c1-19-14-7-4-12(5-8-14)3-2-10-20-16-9-6-13(18)11-15(16)17/h4-9,11H,10H2,1H3.
What are the key properties of 2-bromo-4-fluoro-1-[3-(4-methoxyphenyl)prop-2-ynoxy]benzene?
2-bromo-4-fluoro-1-[3-(4-methoxyphenyl)prop-2-ynoxy]benzene has a molecular weight of 335.17 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-1-[3-(4-methoxyphenyl)prop-2-ynoxy]benzene is sourced from PubChem (CID 71697679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).