1,3-bis(bromomethyl)-5-(4-bromophenyl)benzene

C14H11Br3 — CID 24751418

IUPAC1,3-bis(bromomethyl)-5-(4-bromophenyl)benzene
SMILESBrCc1cc(CBr)cc(-c2ccc(Br)cc2)c1
InChIInChI=1S/C14H11Br3/c15-8-10-5-11(9-16)7-13(6-10)12-1-3-14(17)4-2-12/h1-7H,8-9H2
InChIKeyJUYLENMDJGVTEA-UHFFFAOYSA-N
MW418.95 g/mol
LogP5.91
Rot. Bonds3

About 1,3-bis(bromomethyl)-5-(4-bromophenyl)benzene

1,3-bis(bromomethyl)-5-(4-bromophenyl)benzene (PubChem CID 24751418) has the molecular formula C14H11Br3 and a molecular weight of 418.95 g/mol. Its IUPAC name is 1,3-bis(bromomethyl)-5-(4-bromophenyl)benzene.

Molecular Properties

Compound Name1,3-bis(bromomethyl)-5-(4-bromophenyl)benzene
PubChem CID24751418
Molecular FormulaC14H11Br3
Molecular Weight418.95 g/mol
Exact Mass415.84
IUPAC Name1,3-bis(bromomethyl)-5-(4-bromophenyl)benzene
SMILESBrCc1cc(CBr)cc(-c2ccc(Br)cc2)c1
InChIInChI=1S/C14H11Br3/c15-8-10-5-11(9-16)7-13(6-10)12-1-3-14(17)4-2-12/h1-7H,8-9H2
InChIKeyJUYLENMDJGVTEA-UHFFFAOYSA-N
XLogP5.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.95
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(bromomethyl)-5-(4-bromophenyl)benzene?
The IUPAC name of 1,3-bis(bromomethyl)-5-(4-bromophenyl)benzene (CID 24751418) is 1,3-bis(bromomethyl)-5-(4-bromophenyl)benzene.
What is the SMILES notation for 1,3-bis(bromomethyl)-5-(4-bromophenyl)benzene?
The canonical SMILES for 1,3-bis(bromomethyl)-5-(4-bromophenyl)benzene is BrCc1cc(CBr)cc(-c2ccc(Br)cc2)c1.
What is the InChIKey of 1,3-bis(bromomethyl)-5-(4-bromophenyl)benzene?
The InChIKey is JUYLENMDJGVTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br3/c15-8-10-5-11(9-16)7-13(6-10)12-1-3-14(17)4-2-12/h1-7H,8-9H2.
What are the key properties of 1,3-bis(bromomethyl)-5-(4-bromophenyl)benzene?
1,3-bis(bromomethyl)-5-(4-bromophenyl)benzene has a molecular weight of 418.95 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(bromomethyl)-5-(4-bromophenyl)benzene is sourced from PubChem (CID 24751418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).