2-bromo-1-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-4-fluorobenzene

C16H14Br3F — CID 66041927

IUPAC2-bromo-1-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-4-fluorobenzene
SMILESFc1ccc(CC(CBr)Cc2cccc(Br)c2)c(Br)c1
InChIInChI=1S/C16H14Br3F/c17-10-12(6-11-2-1-3-14(18)8-11)7-13-4-5-15(20)9-16(13)19/h1-5,8-9,12H,6-7,10H2
InChIKeyOXHXIEKHBCYAHD-UHFFFAOYSA-N
MW465.00 g/mol
LogP6.15
Rot. Bonds5

About 2-bromo-1-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-4-fluorobenzene

2-bromo-1-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-4-fluorobenzene (PubChem CID 66041927) has the molecular formula C16H14Br3F and a molecular weight of 465.00 g/mol. Its IUPAC name is 2-bromo-1-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-4-fluorobenzene.

Molecular Properties

Compound Name2-bromo-1-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-4-fluorobenzene
PubChem CID66041927
Molecular FormulaC16H14Br3F
Molecular Weight465.00 g/mol
Exact Mass461.86
IUPAC Name2-bromo-1-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-4-fluorobenzene
SMILESFc1ccc(CC(CBr)Cc2cccc(Br)c2)c(Br)c1
InChIInChI=1S/C16H14Br3F/c17-10-12(6-11-2-1-3-14(18)8-11)7-13-4-5-15(20)9-16(13)19/h1-5,8-9,12H,6-7,10H2
InChIKeyOXHXIEKHBCYAHD-UHFFFAOYSA-N
XLogP6.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.00
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-1,4-difluorobenzene
CID 66042131
2-[(3-bromophenyl)methyl]-3-(2,4-difluorophenyl)-N-methylpropan-1-amine
CID 62516122
1-bromo-3-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]benzene
CID 66041720
1-bromo-3-[2-(bromomethyl)butyl]benzene
CID 66041649
2-(2-bromo-4-fluorophenyl)-1-(3-bromophenyl)ethanamine
CID 55095103
4-bromo-2-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-1-methoxybenzene
CID 66041326
2-[(3-bromophenyl)methyl]-3-(2,5-difluorophenyl)-N-methylpropan-1-amine
CID 62516635
2-bromo-1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-4-fluorobenzene
CID 66035029
2-[(2-bromo-4-fluorophenyl)methyl]-3-(4-fluorophenyl)propan-1-amine
CID 62529583
1-(2-benzyl-3-bromopropyl)-3-fluorobenzene
CID 66047635
2-bromo-1-[3-chloro-2-(chloromethyl)propyl]-4-fluorobenzene
CID 79447558
4-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-2-fluoro-1-methoxybenzene
CID 66043530

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-4-fluorobenzene?
The IUPAC name of 2-bromo-1-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-4-fluorobenzene (CID 66041927) is 2-bromo-1-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-4-fluorobenzene.
What is the SMILES notation for 2-bromo-1-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-4-fluorobenzene?
The canonical SMILES for 2-bromo-1-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-4-fluorobenzene is Fc1ccc(CC(CBr)Cc2cccc(Br)c2)c(Br)c1.
What is the InChIKey of 2-bromo-1-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-4-fluorobenzene?
The InChIKey is OXHXIEKHBCYAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br3F/c17-10-12(6-11-2-1-3-14(18)8-11)7-13-4-5-15(20)9-16(13)19/h1-5,8-9,12H,6-7,10H2.
What are the key properties of 2-bromo-1-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-4-fluorobenzene?
2-bromo-1-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-4-fluorobenzene has a molecular weight of 465.00 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-4-fluorobenzene is sourced from PubChem (CID 66041927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).