1-bromo-2,3-difluoro-4-phenylmethoxybenzene

C13H9BrF2O — CID 26599266

IUPAC1-bromo-2,3-difluoro-4-phenylmethoxybenzene
SMILESFc1c(Br)ccc(OCc2ccccc2)c1F
InChIInChI=1S/C13H9BrF2O/c14-10-6-7-11(13(16)12(10)15)17-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeySOVXEAXNAFZMRB-UHFFFAOYSA-N
MW299.11 g/mol
LogP4.31
Rot. Bonds3

About 1-bromo-2,3-difluoro-4-phenylmethoxybenzene

1-bromo-2,3-difluoro-4-phenylmethoxybenzene (PubChem CID 26599266) has the molecular formula C13H9BrF2O and a molecular weight of 299.11 g/mol. Its IUPAC name is 1-bromo-2,3-difluoro-4-phenylmethoxybenzene.

Molecular Properties

Compound Name1-bromo-2,3-difluoro-4-phenylmethoxybenzene
PubChem CID26599266
Molecular FormulaC13H9BrF2O
Molecular Weight299.11 g/mol
Exact Mass297.98
IUPAC Name1-bromo-2,3-difluoro-4-phenylmethoxybenzene
SMILESFc1c(Br)ccc(OCc2ccccc2)c1F
InChIInChI=1S/C13H9BrF2O/c14-10-6-7-11(13(16)12(10)15)17-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeySOVXEAXNAFZMRB-UHFFFAOYSA-N
XLogP4.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.11
LogP ≤ 54.31
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-phenylmethoxybenzene?
The IUPAC name of 1-bromo-2,3-difluoro-4-phenylmethoxybenzene (CID 26599266) is 1-bromo-2,3-difluoro-4-phenylmethoxybenzene.
What is the SMILES notation for 1-bromo-2,3-difluoro-4-phenylmethoxybenzene?
The canonical SMILES for 1-bromo-2,3-difluoro-4-phenylmethoxybenzene is Fc1c(Br)ccc(OCc2ccccc2)c1F.
What is the InChIKey of 1-bromo-2,3-difluoro-4-phenylmethoxybenzene?
The InChIKey is SOVXEAXNAFZMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2O/c14-10-6-7-11(13(16)12(10)15)17-8-9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of 1-bromo-2,3-difluoro-4-phenylmethoxybenzene?
1-bromo-2,3-difluoro-4-phenylmethoxybenzene has a molecular weight of 299.11 g/mol, XLogP of 4.31, 3 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-phenylmethoxybenzene is sourced from PubChem (CID 26599266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).