2-bromo-1-(3-bromopropyl)-4-fluorobenzene

C9H9Br2F — CID 62604582

IUPAC2-bromo-1-(3-bromopropyl)-4-fluorobenzene
SMILESFc1ccc(CCCBr)c(Br)c1
InChIInChI=1S/C9H9Br2F/c10-5-1-2-7-3-4-8(12)6-9(7)11/h3-4,6H,1-2,5H2
InChIKeyNDAVZZBCZSRPIM-UHFFFAOYSA-N
MW295.98 g/mol
LogP3.92
Rot. Bonds3

About 2-bromo-1-(3-bromopropyl)-4-fluorobenzene

2-bromo-1-(3-bromopropyl)-4-fluorobenzene (PubChem CID 62604582) has the molecular formula C9H9Br2F and a molecular weight of 295.98 g/mol. Its IUPAC name is 2-bromo-1-(3-bromopropyl)-4-fluorobenzene.

Molecular Properties

Compound Name2-bromo-1-(3-bromopropyl)-4-fluorobenzene
PubChem CID62604582
Molecular FormulaC9H9Br2F
Molecular Weight295.98 g/mol
Exact Mass293.91
IUPAC Name2-bromo-1-(3-bromopropyl)-4-fluorobenzene
SMILESFc1ccc(CCCBr)c(Br)c1
InChIInChI=1S/C9H9Br2F/c10-5-1-2-7-3-4-8(12)6-9(7)11/h3-4,6H,1-2,5H2
InChIKeyNDAVZZBCZSRPIM-UHFFFAOYSA-N
XLogP3.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.98
LogP ≤ 53.92
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 2-bromo-1-(3-bromopropyl)-4-fluorobenzene?
The IUPAC name of 2-bromo-1-(3-bromopropyl)-4-fluorobenzene (CID 62604582) is 2-bromo-1-(3-bromopropyl)-4-fluorobenzene.
What is the SMILES notation for 2-bromo-1-(3-bromopropyl)-4-fluorobenzene?
The canonical SMILES for 2-bromo-1-(3-bromopropyl)-4-fluorobenzene is Fc1ccc(CCCBr)c(Br)c1.
What is the InChIKey of 2-bromo-1-(3-bromopropyl)-4-fluorobenzene?
The InChIKey is NDAVZZBCZSRPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br2F/c10-5-1-2-7-3-4-8(12)6-9(7)11/h3-4,6H,1-2,5H2.
What are the key properties of 2-bromo-1-(3-bromopropyl)-4-fluorobenzene?
2-bromo-1-(3-bromopropyl)-4-fluorobenzene has a molecular weight of 295.98 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-bromopropyl)-4-fluorobenzene is sourced from PubChem (CID 62604582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).