1-bromo-4-[5-(4-bromo-3-fluorophenyl)penta-1,4-diynyl]-2-fluorobenzene

C17H8Br2F2 — CID 118245627

IUPAC1-bromo-4-[5-(4-bromo-3-fluorophenyl)penta-1,4-diynyl]-2-fluorobenzene
SMILESFc1cc(C#CCC#Cc2ccc(Br)c(F)c2)ccc1Br
InChIInChI=1S/C17H8Br2F2/c18-14-8-6-12(10-16(14)20)4-2-1-3-5-13-7-9-15(19)17(21)11-13/h6-11H,1H2
InChIKeyZWMKSDDIAGOOMX-UHFFFAOYSA-N
MW410.06 g/mol
LogP5.28
Rot. Bonds

About 1-bromo-4-[5-(4-bromo-3-fluorophenyl)penta-1,4-diynyl]-2-fluorobenzene

1-bromo-4-[5-(4-bromo-3-fluorophenyl)penta-1,4-diynyl]-2-fluorobenzene (PubChem CID 118245627) has the molecular formula C17H8Br2F2 and a molecular weight of 410.06 g/mol. Its IUPAC name is 1-bromo-4-[5-(4-bromo-3-fluorophenyl)penta-1,4-diynyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-bromo-4-[5-(4-bromo-3-fluorophenyl)penta-1,4-diynyl]-2-fluorobenzene
PubChem CID118245627
Molecular FormulaC17H8Br2F2
Molecular Weight410.06 g/mol
Exact Mass407.90
IUPAC Name1-bromo-4-[5-(4-bromo-3-fluorophenyl)penta-1,4-diynyl]-2-fluorobenzene
SMILESFc1cc(C#CCC#Cc2ccc(Br)c(F)c2)ccc1Br
InChIInChI=1S/C17H8Br2F2/c18-14-8-6-12(10-16(14)20)4-2-1-3-5-13-7-9-15(19)17(21)11-13/h6-11H,1H2
InChIKeyZWMKSDDIAGOOMX-UHFFFAOYSA-N
XLogP5.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.06
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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4-(4-bromobut-1-ynyl)-2-fluoroaniline
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4-(4-bromobut-1-ynyl)-2-fluoro-1-methylbenzene
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CID 158316008
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[4-(4-bromobut-1-ynyl)-2-fluorophenyl]methanamine
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CID 169486373

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[5-(4-bromo-3-fluorophenyl)penta-1,4-diynyl]-2-fluorobenzene?
The IUPAC name of 1-bromo-4-[5-(4-bromo-3-fluorophenyl)penta-1,4-diynyl]-2-fluorobenzene (CID 118245627) is 1-bromo-4-[5-(4-bromo-3-fluorophenyl)penta-1,4-diynyl]-2-fluorobenzene.
What is the SMILES notation for 1-bromo-4-[5-(4-bromo-3-fluorophenyl)penta-1,4-diynyl]-2-fluorobenzene?
The canonical SMILES for 1-bromo-4-[5-(4-bromo-3-fluorophenyl)penta-1,4-diynyl]-2-fluorobenzene is Fc1cc(C#CCC#Cc2ccc(Br)c(F)c2)ccc1Br.
What is the InChIKey of 1-bromo-4-[5-(4-bromo-3-fluorophenyl)penta-1,4-diynyl]-2-fluorobenzene?
The InChIKey is ZWMKSDDIAGOOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Br2F2/c18-14-8-6-12(10-16(14)20)4-2-1-3-5-13-7-9-15(19)17(21)11-13/h6-11H,1H2.
What are the key properties of 1-bromo-4-[5-(4-bromo-3-fluorophenyl)penta-1,4-diynyl]-2-fluorobenzene?
1-bromo-4-[5-(4-bromo-3-fluorophenyl)penta-1,4-diynyl]-2-fluorobenzene has a molecular weight of 410.06 g/mol, XLogP of 5.28, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[5-(4-bromo-3-fluorophenyl)penta-1,4-diynyl]-2-fluorobenzene is sourced from PubChem (CID 118245627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).