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

C17H16Br3F — CID 79445536

IUPAC1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-bromo-2-fluorobenzene
SMILESFc1cc(Br)ccc1CC(CBr)(CBr)Cc1ccccc1
InChIInChI=1S/C17H16Br3F/c18-11-17(12-19,9-13-4-2-1-3-5-13)10-14-6-7-15(20)8-16(14)21/h1-8H,9-12H2
InChIKeyUYOACHOTTCCHSJ-UHFFFAOYSA-N
MW479.03 g/mol
LogP6.15
Rot. Bonds6

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

1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-bromo-2-fluorobenzene (PubChem CID 79445536) has the molecular formula C17H16Br3F and a molecular weight of 479.03 g/mol. Its IUPAC name is 1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-bromo-2-fluorobenzene.

Molecular Properties

Compound Name1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-bromo-2-fluorobenzene
PubChem CID79445536
Molecular FormulaC17H16Br3F
Molecular Weight479.03 g/mol
Exact Mass475.88
IUPAC Name1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-bromo-2-fluorobenzene
SMILESFc1cc(Br)ccc1CC(CBr)(CBr)Cc1ccccc1
InChIInChI=1S/C17H16Br3F/c18-11-17(12-19,9-13-4-2-1-3-5-13)10-14-6-7-15(20)8-16(14)21/h1-8H,9-12H2
InChIKeyUYOACHOTTCCHSJ-UHFFFAOYSA-N
XLogP6.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.03
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

1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-bromobenzene
CID 79453447
1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-4-chloro-2-fluorobenzene
CID 114862213
4-bromo-1-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2-fluorobenzene
CID 79444090
1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-methylbenzene
CID 79452764
4-bromo-2-fluoro-1-prop-2-enylbenzene
CID 24722089
1-(4-bromo-2-fluorophenyl)-3-methoxy-2-phenylpropan-2-ol
CID 103465726
1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-3-methylbenzene
CID 79453279
4-bromo-1-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-2-fluorobenzene
CID 112571141
1-(4-bromo-2-fluorophenyl)-4-phenylbutan-2-amine
CID 55095032
2-benzyl-3-(4-bromo-2-fluorophenyl)propanoic acid
CID 60793199
3-[[(4-bromo-2-fluorophenyl)methyl-ethylamino]methyl]aniline
CID 43459143
1-[2-(bromomethyl)-2-ethylbutyl]-4-chloro-2-fluorobenzene
CID 114861988

Frequently Asked Questions

What is the IUPAC name of 1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-bromo-2-fluorobenzene?
The IUPAC name of 1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-bromo-2-fluorobenzene (CID 79445536) is 1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-bromo-2-fluorobenzene.
What is the SMILES notation for 1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-bromo-2-fluorobenzene?
The canonical SMILES for 1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-bromo-2-fluorobenzene is Fc1cc(Br)ccc1CC(CBr)(CBr)Cc1ccccc1.
What is the InChIKey of 1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-bromo-2-fluorobenzene?
The InChIKey is UYOACHOTTCCHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br3F/c18-11-17(12-19,9-13-4-2-1-3-5-13)10-14-6-7-15(20)8-16(14)21/h1-8H,9-12H2.
What are the key properties of 1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-bromo-2-fluorobenzene?
1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-bromo-2-fluorobenzene has a molecular weight of 479.03 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-bromo-2-fluorobenzene is sourced from PubChem (CID 79445536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).