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

C16H14Br3F — CID 66041556

IUPAC1-bromo-2-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-4-fluorobenzene
SMILESFc1ccc(Br)c(CC(CBr)Cc2ccccc2Br)c1
InChIInChI=1S/C16H14Br3F/c17-10-11(7-12-3-1-2-4-15(12)18)8-13-9-14(20)5-6-16(13)19/h1-6,9,11H,7-8,10H2
InChIKeyZYNVTKZUXCBOMI-UHFFFAOYSA-N
MW465.00 g/mol
LogP6.15
Rot. Bonds5

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

1-bromo-2-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-4-fluorobenzene (PubChem CID 66041556) has the molecular formula C16H14Br3F and a molecular weight of 465.00 g/mol. Its IUPAC name is 1-bromo-2-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-bromo-2-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-4-fluorobenzene
PubChem CID66041556
Molecular FormulaC16H14Br3F
Molecular Weight465.00 g/mol
Exact Mass461.86
IUPAC Name1-bromo-2-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-4-fluorobenzene
SMILESFc1ccc(Br)c(CC(CBr)Cc2ccccc2Br)c1
InChIInChI=1S/C16H14Br3F/c17-10-11(7-12-3-1-2-4-15(12)18)8-13-9-14(20)5-6-16(13)19/h1-6,9,11H,7-8,10H2
InChIKeyZYNVTKZUXCBOMI-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

4-bromo-2-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-1-fluorobenzene
CID 66040750
2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,4-difluorobenzene
CID 66048611
2-[(2-bromo-5-fluorophenyl)methyl]-3-(2-methylphenyl)propan-1-ol
CID 66060375
1-(2-bromo-5-fluorophenyl)-3-(2,3-difluorophenyl)propan-2-amine
CID 115843743
2-[3-bromo-2-(bromomethyl)propyl]-1,4-difluorobenzene
CID 79453351
1-(2-bromophenyl)-3-(2-chloro-5-fluorophenyl)propan-2-amine
CID 102618839
1-bromo-2-[2-(2-bromophenyl)-3-chloropropyl]-4-fluorobenzene
CID 79454251
1-bromo-2-[2-(bromomethyl)-3-methoxypropyl]benzene
CID 103985183
1-(2-bromo-5-fluorophenyl)-3-phenylpropan-2-ol
CID 62607777
2-bromo-1-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-4-fluorobenzene
CID 66041927
(2S)-1-(2-bromo-5-fluorophenyl)propan-2-amine
CID 71270516
2-[(2-bromo-5-fluorophenyl)methyl]-N-methylbutan-1-amine
CID 62530745

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-4-fluorobenzene?
The IUPAC name of 1-bromo-2-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-4-fluorobenzene (CID 66041556) is 1-bromo-2-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-4-fluorobenzene.
What is the SMILES notation for 1-bromo-2-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-4-fluorobenzene?
The canonical SMILES for 1-bromo-2-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-4-fluorobenzene is Fc1ccc(Br)c(CC(CBr)Cc2ccccc2Br)c1.
What is the InChIKey of 1-bromo-2-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-4-fluorobenzene?
The InChIKey is ZYNVTKZUXCBOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br3F/c17-10-11(7-12-3-1-2-4-15(12)18)8-13-9-14(20)5-6-16(13)19/h1-6,9,11H,7-8,10H2.
What are the key properties of 1-bromo-2-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-4-fluorobenzene?
1-bromo-2-[2-(bromomethyl)-3-(2-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 1-bromo-2-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-4-fluorobenzene is sourced from PubChem (CID 66041556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).