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

C16H14Br3F — CID 66040750

IUPAC4-bromo-2-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-1-fluorobenzene
SMILESFc1ccc(Br)cc1CC(CBr)Cc1ccccc1Br
InChIInChI=1S/C16H14Br3F/c17-10-11(7-12-3-1-2-4-15(12)19)8-13-9-14(18)5-6-16(13)20/h1-6,9,11H,7-8,10H2
InChIKeyPTTMQOHOBLPWLC-UHFFFAOYSA-N
MW465.00 g/mol
LogP6.15
Rot. Bonds5

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

4-bromo-2-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-1-fluorobenzene (PubChem CID 66040750) has the molecular formula C16H14Br3F and a molecular weight of 465.00 g/mol. Its IUPAC name is 4-bromo-2-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-1-fluorobenzene.

Molecular Properties

Compound Name4-bromo-2-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-1-fluorobenzene
PubChem CID66040750
Molecular FormulaC16H14Br3F
Molecular Weight465.00 g/mol
Exact Mass461.86
IUPAC Name4-bromo-2-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-1-fluorobenzene
SMILESFc1ccc(Br)cc1CC(CBr)Cc1ccccc1Br
InChIInChI=1S/C16H14Br3F/c17-10-11(7-12-3-1-2-4-15(12)19)8-13-9-14(18)5-6-16(13)20/h1-6,9,11H,7-8,10H2
InChIKeyPTTMQOHOBLPWLC-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-[(5-bromo-2-fluorophenyl)methyl]-3-(2-bromophenyl)propan-1-ol
CID 66037391
1-bromo-2-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-4-fluorobenzene
CID 66041556
2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,4-difluorobenzene
CID 66048611
2-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-1,4-difluorobenzene
CID 66042131
2-[3-bromo-2-(bromomethyl)propyl]-1,4-difluorobenzene
CID 79453351
2-[(2-bromophenyl)methyl]-3-(5-chloro-2-fluorophenyl)-N-methylpropan-1-amine
CID 103049663
1-(5-bromo-2-fluorophenyl)-3-(2,3-difluorophenyl)propan-2-amine
CID 115839557
4-bromo-2-[2-(chloromethyl)-3-(2-methoxyphenyl)propyl]-1-fluorobenzene
CID 66049693
1-bromo-2-[2-(bromomethyl)-3-methoxypropyl]benzene
CID 103985183
1-(3-bromo-2-fluorophenyl)-2-(5-bromo-2-fluorophenyl)ethanamine
CID 107952664
1-(5-bromo-2-fluorophenyl)-4-phenylbutan-2-ol
CID 55095424
2-bromo-1-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-4-fluorobenzene
CID 66041927

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-1-fluorobenzene?
The IUPAC name of 4-bromo-2-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-1-fluorobenzene (CID 66040750) is 4-bromo-2-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-1-fluorobenzene.
What is the SMILES notation for 4-bromo-2-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-1-fluorobenzene?
The canonical SMILES for 4-bromo-2-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-1-fluorobenzene is Fc1ccc(Br)cc1CC(CBr)Cc1ccccc1Br.
What is the InChIKey of 4-bromo-2-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-1-fluorobenzene?
The InChIKey is PTTMQOHOBLPWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br3F/c17-10-11(7-12-3-1-2-4-15(12)19)8-13-9-14(18)5-6-16(13)20/h1-6,9,11H,7-8,10H2.
What are the key properties of 4-bromo-2-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-1-fluorobenzene?
4-bromo-2-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-1-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 4-bromo-2-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-1-fluorobenzene is sourced from PubChem (CID 66040750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).