4-bromo-2-but-3-ynoxy-1-fluorobenzene

C10H8BrFO — CID 115918428

IUPAC4-bromo-2-but-3-ynoxy-1-fluorobenzene
SMILESC#CCCOc1cc(Br)ccc1F
InChIInChI=1S/C10H8BrFO/c1-2-3-6-13-10-7-8(11)4-5-9(10)12/h1,4-5,7H,3,6H2
InChIKeyRKVWEHXDSYJELV-UHFFFAOYSA-N
MW243.07 g/mol
LogP2.99
Rot. Bonds3

About 4-bromo-2-but-3-ynoxy-1-fluorobenzene

4-bromo-2-but-3-ynoxy-1-fluorobenzene (PubChem CID 115918428) has the molecular formula C10H8BrFO and a molecular weight of 243.07 g/mol. Its IUPAC name is 4-bromo-2-but-3-ynoxy-1-fluorobenzene.

Molecular Properties

Compound Name4-bromo-2-but-3-ynoxy-1-fluorobenzene
PubChem CID115918428
Molecular FormulaC10H8BrFO
Molecular Weight243.07 g/mol
Exact Mass241.97
IUPAC Name4-bromo-2-but-3-ynoxy-1-fluorobenzene
SMILESC#CCCOc1cc(Br)ccc1F
InChIInChI=1S/C10H8BrFO/c1-2-3-6-13-10-7-8(11)4-5-9(10)12/h1,4-5,7H,3,6H2
InChIKeyRKVWEHXDSYJELV-UHFFFAOYSA-N
XLogP2.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.07
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1-but-3-ynoxy-2,3-difluorobenzene
CID 107098780
4-bromo-1-fluoro-2-(2-fluoroethoxy)benzene
CID 86627693
2-but-3-ynoxy-1-fluoro-4-nitrobenzene
CID 171423322
4-bromo-2-(3,3-dimethylbutoxy)-1-fluorobenzene
CID 114672544
5-bromo-1,2-difluoro-3-pent-4-ynoxybenzene
CID 107098739
4-bromo-1-fluoro-2-(3-methylsulfonylpropoxy)benzene
CID 115918306
5-bromo-2-but-3-ynoxybenzenesulfonamide
CID 82915032
4-but-3-ynoxy-1,2-difluorobenzene
CID 63656648
4-bromo-2-but-3-ynyl-1-fluorobenzene
CID 83933892
4-bromo-2-(2-butoxyethoxy)-1-fluorobenzene
CID 115919154
2-(5-bromo-2-fluorophenoxy)acetaldehyde
CID 114674078
[4-[2-(5-bromo-2-fluorophenoxy)ethoxy]phenyl]methanamine
CID 114671943

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-but-3-ynoxy-1-fluorobenzene?
The IUPAC name of 4-bromo-2-but-3-ynoxy-1-fluorobenzene (CID 115918428) is 4-bromo-2-but-3-ynoxy-1-fluorobenzene.
What is the SMILES notation for 4-bromo-2-but-3-ynoxy-1-fluorobenzene?
The canonical SMILES for 4-bromo-2-but-3-ynoxy-1-fluorobenzene is C#CCCOc1cc(Br)ccc1F.
What is the InChIKey of 4-bromo-2-but-3-ynoxy-1-fluorobenzene?
The InChIKey is RKVWEHXDSYJELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFO/c1-2-3-6-13-10-7-8(11)4-5-9(10)12/h1,4-5,7H,3,6H2.
What are the key properties of 4-bromo-2-but-3-ynoxy-1-fluorobenzene?
4-bromo-2-but-3-ynoxy-1-fluorobenzene has a molecular weight of 243.07 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-but-3-ynoxy-1-fluorobenzene is sourced from PubChem (CID 115918428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).