1-bromo-2,3-difluoro-4-(4-methoxyphenyl)benzene

C13H9BrF2O — CID 167296284

IUPAC1-bromo-2,3-difluoro-4-(4-methoxyphenyl)benzene
SMILESCOc1ccc(-c2ccc(Br)c(F)c2F)cc1
InChIInChI=1S/C13H9BrF2O/c1-17-9-4-2-8(3-5-9)10-6-7-11(14)13(16)12(10)15/h2-7H,1H3
InChIKeyYNAAXNWPWBLCGY-UHFFFAOYSA-N
MW299.11 g/mol
LogP4.40
Rot. Bonds2

About 1-bromo-2,3-difluoro-4-(4-methoxyphenyl)benzene

1-bromo-2,3-difluoro-4-(4-methoxyphenyl)benzene (PubChem CID 167296284) has the molecular formula C13H9BrF2O and a molecular weight of 299.11 g/mol. Its IUPAC name is 1-bromo-2,3-difluoro-4-(4-methoxyphenyl)benzene.

Molecular Properties

Compound Name1-bromo-2,3-difluoro-4-(4-methoxyphenyl)benzene
PubChem CID167296284
Molecular FormulaC13H9BrF2O
Molecular Weight299.11 g/mol
Exact Mass297.98
IUPAC Name1-bromo-2,3-difluoro-4-(4-methoxyphenyl)benzene
SMILESCOc1ccc(-c2ccc(Br)c(F)c2F)cc1
InChIInChI=1S/C13H9BrF2O/c1-17-9-4-2-8(3-5-9)10-6-7-11(14)13(16)12(10)15/h2-7H,1H3
InChIKeyYNAAXNWPWBLCGY-UHFFFAOYSA-N
XLogP4.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.11
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,3-difluoro-4-(4-methoxyphenyl)benzene?
The IUPAC name of 1-bromo-2,3-difluoro-4-(4-methoxyphenyl)benzene (CID 167296284) is 1-bromo-2,3-difluoro-4-(4-methoxyphenyl)benzene.
What is the SMILES notation for 1-bromo-2,3-difluoro-4-(4-methoxyphenyl)benzene?
The canonical SMILES for 1-bromo-2,3-difluoro-4-(4-methoxyphenyl)benzene is COc1ccc(-c2ccc(Br)c(F)c2F)cc1.
What is the InChIKey of 1-bromo-2,3-difluoro-4-(4-methoxyphenyl)benzene?
The InChIKey is YNAAXNWPWBLCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2O/c1-17-9-4-2-8(3-5-9)10-6-7-11(14)13(16)12(10)15/h2-7H,1H3.
What are the key properties of 1-bromo-2,3-difluoro-4-(4-methoxyphenyl)benzene?
1-bromo-2,3-difluoro-4-(4-methoxyphenyl)benzene has a molecular weight of 299.11 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,3-difluoro-4-(4-methoxyphenyl)benzene is sourced from PubChem (CID 167296284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).