4-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-2-fluoro-1-methoxybenzene

C17H17Br2FO — CID 66043530

IUPAC4-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-2-fluoro-1-methoxybenzene
SMILESCOc1ccc(CC(CBr)Cc2cccc(Br)c2)cc1F
InChIInChI=1S/C17H17Br2FO/c1-21-17-6-5-13(10-16(17)20)8-14(11-18)7-12-3-2-4-15(19)9-12/h2-6,9-10,14H,7-8,11H2,1H3
InChIKeyAYSHDPCWOLFFCC-UHFFFAOYSA-N
MW416.13 g/mol
LogP5.39
Rot. Bonds6

About 4-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-2-fluoro-1-methoxybenzene

4-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-2-fluoro-1-methoxybenzene (PubChem CID 66043530) has the molecular formula C17H17Br2FO and a molecular weight of 416.13 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-2-fluoro-1-methoxybenzene.

Molecular Properties

Compound Name4-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-2-fluoro-1-methoxybenzene
PubChem CID66043530
Molecular FormulaC17H17Br2FO
Molecular Weight416.13 g/mol
Exact Mass413.96
IUPAC Name4-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-2-fluoro-1-methoxybenzene
SMILESCOc1ccc(CC(CBr)Cc2cccc(Br)c2)cc1F
InChIInChI=1S/C17H17Br2FO/c1-21-17-6-5-13(10-16(17)20)8-14(11-18)7-12-3-2-4-15(19)9-12/h2-6,9-10,14H,7-8,11H2,1H3
InChIKeyAYSHDPCWOLFFCC-UHFFFAOYSA-N
XLogP5.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.13
LogP ≤ 55.39
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

4-bromo-2-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-1-methoxybenzene
CID 66041326
4-[1-bromo-2-(3-bromophenyl)ethyl]-2-fluoro-1-methoxybenzene
CID 63442669
4-[2-(bromomethyl)pentyl]-2-fluoro-1-methoxybenzene
CID 66050284
2-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-1,4-difluorobenzene
CID 66042131
4-[(3-bromophenoxy)methyl]-2-fluoro-1-methoxybenzene
CID 43089834
4-[3-bromo-2-(4-bromophenyl)propyl]-2-fluoro-1-methoxybenzene
CID 79434131
2-bromo-4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1-methoxybenzene
CID 66050769
1-(3-fluoro-4-methoxyphenyl)-3-(3-fluorophenyl)propan-2-ol
CID 62608783
1-bromo-3-[2-(bromomethyl)butyl]benzene
CID 66041649
1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-2-methoxybenzene
CID 66041110
2-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-1-methoxy-4-methylbenzene
CID 66042915
2-bromo-1-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-4-fluorobenzene
CID 66041927

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-2-fluoro-1-methoxybenzene?
The IUPAC name of 4-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-2-fluoro-1-methoxybenzene (CID 66043530) is 4-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-2-fluoro-1-methoxybenzene.
What is the SMILES notation for 4-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-2-fluoro-1-methoxybenzene?
The canonical SMILES for 4-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-2-fluoro-1-methoxybenzene is COc1ccc(CC(CBr)Cc2cccc(Br)c2)cc1F.
What is the InChIKey of 4-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-2-fluoro-1-methoxybenzene?
The InChIKey is AYSHDPCWOLFFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2FO/c1-21-17-6-5-13(10-16(17)20)8-14(11-18)7-12-3-2-4-15(19)9-12/h2-6,9-10,14H,7-8,11H2,1H3.
What are the key properties of 4-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-2-fluoro-1-methoxybenzene?
4-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-2-fluoro-1-methoxybenzene has a molecular weight of 416.13 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-2-fluoro-1-methoxybenzene is sourced from PubChem (CID 66043530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).