1-[3-bromo-2-(3-methylphenyl)propyl]-2-fluoro-3-methoxybenzene

C17H18BrFO — CID 104795529

IUPAC1-[3-bromo-2-(3-methylphenyl)propyl]-2-fluoro-3-methoxybenzene
SMILESCOc1cccc(CC(CBr)c2cccc(C)c2)c1F
InChIInChI=1S/C17H18BrFO/c1-12-5-3-6-13(9-12)15(11-18)10-14-7-4-8-16(20-2)17(14)19/h3-9,15H,10-11H2,1-2H3
InChIKeyPMWKUXZTVSKABH-UHFFFAOYSA-N
MW337.23 g/mol
LogP4.86
Rot. Bonds5

About 1-[3-bromo-2-(3-methylphenyl)propyl]-2-fluoro-3-methoxybenzene

1-[3-bromo-2-(3-methylphenyl)propyl]-2-fluoro-3-methoxybenzene (PubChem CID 104795529) has the molecular formula C17H18BrFO and a molecular weight of 337.23 g/mol. Its IUPAC name is 1-[3-bromo-2-(3-methylphenyl)propyl]-2-fluoro-3-methoxybenzene.

Molecular Properties

Compound Name1-[3-bromo-2-(3-methylphenyl)propyl]-2-fluoro-3-methoxybenzene
PubChem CID104795529
Molecular FormulaC17H18BrFO
Molecular Weight337.23 g/mol
Exact Mass336.05
IUPAC Name1-[3-bromo-2-(3-methylphenyl)propyl]-2-fluoro-3-methoxybenzene
SMILESCOc1cccc(CC(CBr)c2cccc(C)c2)c1F
InChIInChI=1S/C17H18BrFO/c1-12-5-3-6-13(9-12)15(11-18)10-14-7-4-8-16(20-2)17(14)19/h3-9,15H,10-11H2,1-2H3
InChIKeyPMWKUXZTVSKABH-UHFFFAOYSA-N
XLogP4.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.23
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-[1-bromo-3-(2-methoxyphenyl)propan-2-yl]benzene
CID 79431763
1-[1-chloro-3-(2-methoxyphenyl)propan-2-yl]-3-methylbenzene
CID 79417395
1-[3-bromo-2-(2-chlorophenyl)propyl]-2-fluoro-3-methoxybenzene
CID 104795547
3-(2-fluoro-3-methoxyphenyl)-2-phenylpropan-1-amine
CID 82812600
3-(2-fluoro-3-methoxyphenyl)-N-methyl-2-(4-methylphenyl)propan-1-amine
CID 104794718
2-(2-fluoro-3-methoxyphenyl)-1-(4-methylphenyl)ethanol
CID 104793076
3-(2-bromo-5-fluorophenyl)-2-(3-methylphenyl)propan-1-amine
CID 79416738
1-[3-bromo-2-(3-methylphenyl)propyl]-2,4-dichlorobenzene
CID 79423428
1-(4-bromo-3,5-dimethylphenyl)-2-(2-fluoro-3-methoxyphenyl)ethanamine
CID 114330177
3-(2-bromo-5-fluorophenyl)-N-methyl-2-(3-methylphenyl)propan-1-amine
CID 79416745
2-(2-fluoro-3-methoxyphenyl)-1-(2,4,6-trimethylphenyl)ethanamine
CID 105035571
1-(3-chloro-5-methylphenyl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine
CID 105035700

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-(3-methylphenyl)propyl]-2-fluoro-3-methoxybenzene?
The IUPAC name of 1-[3-bromo-2-(3-methylphenyl)propyl]-2-fluoro-3-methoxybenzene (CID 104795529) is 1-[3-bromo-2-(3-methylphenyl)propyl]-2-fluoro-3-methoxybenzene.
What is the SMILES notation for 1-[3-bromo-2-(3-methylphenyl)propyl]-2-fluoro-3-methoxybenzene?
The canonical SMILES for 1-[3-bromo-2-(3-methylphenyl)propyl]-2-fluoro-3-methoxybenzene is COc1cccc(CC(CBr)c2cccc(C)c2)c1F.
What is the InChIKey of 1-[3-bromo-2-(3-methylphenyl)propyl]-2-fluoro-3-methoxybenzene?
The InChIKey is PMWKUXZTVSKABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFO/c1-12-5-3-6-13(9-12)15(11-18)10-14-7-4-8-16(20-2)17(14)19/h3-9,15H,10-11H2,1-2H3.
What are the key properties of 1-[3-bromo-2-(3-methylphenyl)propyl]-2-fluoro-3-methoxybenzene?
1-[3-bromo-2-(3-methylphenyl)propyl]-2-fluoro-3-methoxybenzene has a molecular weight of 337.23 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-2-(3-methylphenyl)propyl]-2-fluoro-3-methoxybenzene is sourced from PubChem (CID 104795529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).