2-bromo-1-fluoro-4-(1-methoxyethenyl)benzene

C9H8BrFO — CID 123293417

IUPAC2-bromo-1-fluoro-4-(1-methoxyethenyl)benzene
SMILESC=C(OC)c1ccc(F)c(Br)c1
InChIInChI=1S/C9H8BrFO/c1-6(12-2)7-3-4-9(11)8(10)5-7/h3-5H,1H2,2H3
InChIKeyHPFHBQVRFYAWOC-UHFFFAOYSA-N
MW231.06 g/mol
LogP3.21
Rot. Bonds2

About 2-bromo-1-fluoro-4-(1-methoxyethenyl)benzene

2-bromo-1-fluoro-4-(1-methoxyethenyl)benzene (PubChem CID 123293417) has the molecular formula C9H8BrFO and a molecular weight of 231.06 g/mol. Its IUPAC name is 2-bromo-1-fluoro-4-(1-methoxyethenyl)benzene.

Molecular Properties

Compound Name2-bromo-1-fluoro-4-(1-methoxyethenyl)benzene
PubChem CID123293417
Molecular FormulaC9H8BrFO
Molecular Weight231.06 g/mol
Exact Mass229.97
IUPAC Name2-bromo-1-fluoro-4-(1-methoxyethenyl)benzene
SMILESC=C(OC)c1ccc(F)c(Br)c1
InChIInChI=1S/C9H8BrFO/c1-6(12-2)7-3-4-9(11)8(10)5-7/h3-5H,1H2,2H3
InChIKeyHPFHBQVRFYAWOC-UHFFFAOYSA-N
XLogP3.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.06
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-fluoro-4-(1-methoxyethenyl)benzene?
The IUPAC name of 2-bromo-1-fluoro-4-(1-methoxyethenyl)benzene (CID 123293417) is 2-bromo-1-fluoro-4-(1-methoxyethenyl)benzene.
What is the SMILES notation for 2-bromo-1-fluoro-4-(1-methoxyethenyl)benzene?
The canonical SMILES for 2-bromo-1-fluoro-4-(1-methoxyethenyl)benzene is C=C(OC)c1ccc(F)c(Br)c1.
What is the InChIKey of 2-bromo-1-fluoro-4-(1-methoxyethenyl)benzene?
The InChIKey is HPFHBQVRFYAWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFO/c1-6(12-2)7-3-4-9(11)8(10)5-7/h3-5H,1H2,2H3.
What are the key properties of 2-bromo-1-fluoro-4-(1-methoxyethenyl)benzene?
2-bromo-1-fluoro-4-(1-methoxyethenyl)benzene has a molecular weight of 231.06 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-fluoro-4-(1-methoxyethenyl)benzene is sourced from PubChem (CID 123293417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).