4-bromo-2-(4-bromobut-1-ynyl)-1-fluorobenzene

C10H7Br2F — CID 170467136

IUPAC4-bromo-2-(4-bromobut-1-ynyl)-1-fluorobenzene
SMILESFc1ccc(Br)cc1C#CCCBr
InChIInChI=1S/C10H7Br2F/c11-6-2-1-3-8-7-9(12)4-5-10(8)13/h4-5,7H,2,6H2
InChIKeyJCJLXCVHKPBNKC-UHFFFAOYSA-N
MW305.97 g/mol
LogP3.72
Rot. Bonds1

About 4-bromo-2-(4-bromobut-1-ynyl)-1-fluorobenzene

4-bromo-2-(4-bromobut-1-ynyl)-1-fluorobenzene (PubChem CID 170467136) has the molecular formula C10H7Br2F and a molecular weight of 305.97 g/mol. Its IUPAC name is 4-bromo-2-(4-bromobut-1-ynyl)-1-fluorobenzene.

Molecular Properties

Compound Name4-bromo-2-(4-bromobut-1-ynyl)-1-fluorobenzene
PubChem CID170467136
Molecular FormulaC10H7Br2F
Molecular Weight305.97 g/mol
Exact Mass303.89
IUPAC Name4-bromo-2-(4-bromobut-1-ynyl)-1-fluorobenzene
SMILESFc1ccc(Br)cc1C#CCCBr
InChIInChI=1S/C10H7Br2F/c11-6-2-1-3-8-7-9(12)4-5-10(8)13/h4-5,7H,2,6H2
InChIKeyJCJLXCVHKPBNKC-UHFFFAOYSA-N
XLogP3.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.97
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-(5-bromo-2-fluorophenyl)but-3-yn-1-ol
CID 79742605
2-bromo-1-(4-bromobut-1-ynyl)-4-chlorobenzene
CID 170467139
2-(4-bromobut-1-ynyl)-6-fluoroaniline
CID 170465773
2-(4-bromobut-1-ynyl)-5-fluoroaniline
CID 170465771
1,5-dibromo-2-(4-bromobut-1-ynyl)-3-fluorobenzene
CID 170467176
1-bromo-4-(4-bromobut-1-ynyl)benzene
CID 170467111
4-(4-bromobut-1-ynyl)-3-fluorobenzenesulfonamide
CID 170466747
4-chloro-2-(4-chlorobut-1-ynyl)-1-fluorobenzene
CID 170467363
4-(4-bromobut-1-ynyl)-2-fluoroaniline
CID 170465764
tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-ynyl]carbamate
CID 162386642
2-(5-bromo-2-fluorophenyl)ethynyl-tri(propan-2-yl)silane
CID 176789274
3-(4-bromobut-1-ynyl)-4-chloroaniline
CID 170465757

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-bromobut-1-ynyl)-1-fluorobenzene?
The IUPAC name of 4-bromo-2-(4-bromobut-1-ynyl)-1-fluorobenzene (CID 170467136) is 4-bromo-2-(4-bromobut-1-ynyl)-1-fluorobenzene.
What is the SMILES notation for 4-bromo-2-(4-bromobut-1-ynyl)-1-fluorobenzene?
The canonical SMILES for 4-bromo-2-(4-bromobut-1-ynyl)-1-fluorobenzene is Fc1ccc(Br)cc1C#CCCBr.
What is the InChIKey of 4-bromo-2-(4-bromobut-1-ynyl)-1-fluorobenzene?
The InChIKey is JCJLXCVHKPBNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Br2F/c11-6-2-1-3-8-7-9(12)4-5-10(8)13/h4-5,7H,2,6H2.
What are the key properties of 4-bromo-2-(4-bromobut-1-ynyl)-1-fluorobenzene?
4-bromo-2-(4-bromobut-1-ynyl)-1-fluorobenzene has a molecular weight of 305.97 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-bromobut-1-ynyl)-1-fluorobenzene is sourced from PubChem (CID 170467136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).