4-bromo-1-(4-bromoheptyl)-2-fluorobenzene

C13H17Br2F — CID 64508963

IUPAC4-bromo-1-(4-bromoheptyl)-2-fluorobenzene
SMILESCCCC(Br)CCCc1ccc(Br)cc1F
InChIInChI=1S/C13H17Br2F/c1-2-4-11(14)6-3-5-10-7-8-12(15)9-13(10)16/h7-9,11H,2-6H2,1H3
InChIKeyPDCTWZFWQLRKAW-UHFFFAOYSA-N
MW352.09 g/mol
LogP5.47
Rot. Bonds6

About 4-bromo-1-(4-bromoheptyl)-2-fluorobenzene

4-bromo-1-(4-bromoheptyl)-2-fluorobenzene (PubChem CID 64508963) has the molecular formula C13H17Br2F and a molecular weight of 352.09 g/mol. Its IUPAC name is 4-bromo-1-(4-bromoheptyl)-2-fluorobenzene.

Molecular Properties

Compound Name4-bromo-1-(4-bromoheptyl)-2-fluorobenzene
PubChem CID64508963
Molecular FormulaC13H17Br2F
Molecular Weight352.09 g/mol
Exact Mass349.97
IUPAC Name4-bromo-1-(4-bromoheptyl)-2-fluorobenzene
SMILESCCCC(Br)CCCc1ccc(Br)cc1F
InChIInChI=1S/C13H17Br2F/c1-2-4-11(14)6-3-5-10-7-8-12(15)9-13(10)16/h7-9,11H,2-6H2,1H3
InChIKeyPDCTWZFWQLRKAW-UHFFFAOYSA-N
XLogP5.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.09
LogP ≤ 55.47
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

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4-bromo-1-[4-[4-(4-bromo-2-fluorophenyl)butoxy]butyl]-2-fluorobenzene
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4-bromoheptyl)-2-fluorobenzene?
The IUPAC name of 4-bromo-1-(4-bromoheptyl)-2-fluorobenzene (CID 64508963) is 4-bromo-1-(4-bromoheptyl)-2-fluorobenzene.
What is the SMILES notation for 4-bromo-1-(4-bromoheptyl)-2-fluorobenzene?
The canonical SMILES for 4-bromo-1-(4-bromoheptyl)-2-fluorobenzene is CCCC(Br)CCCc1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-1-(4-bromoheptyl)-2-fluorobenzene?
The InChIKey is PDCTWZFWQLRKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2F/c1-2-4-11(14)6-3-5-10-7-8-12(15)9-13(10)16/h7-9,11H,2-6H2,1H3.
What are the key properties of 4-bromo-1-(4-bromoheptyl)-2-fluorobenzene?
4-bromo-1-(4-bromoheptyl)-2-fluorobenzene has a molecular weight of 352.09 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4-bromoheptyl)-2-fluorobenzene is sourced from PubChem (CID 64508963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).