2-bromo-5-(5-fluoro-2-nitrophenoxy)-1,3-dimethylbenzene

C14H11BrFNO3 — CID 107724390

IUPAC2-bromo-5-(5-fluoro-2-nitrophenoxy)-1,3-dimethylbenzene
SMILESCc1cc(Oc2cc(F)ccc2[N+](=O)[O-])cc(C)c1Br
InChIInChI=1S/C14H11BrFNO3/c1-8-5-11(6-9(2)14(8)15)20-13-7-10(16)3-4-12(13)17(18)19/h3-7H,1-2H3
InChIKeyIANVQUYFFHRUPJ-UHFFFAOYSA-N
MW340.15 g/mol
LogP4.91
Rot. Bonds3

About 2-bromo-5-(5-fluoro-2-nitrophenoxy)-1,3-dimethylbenzene

2-bromo-5-(5-fluoro-2-nitrophenoxy)-1,3-dimethylbenzene (PubChem CID 107724390) has the molecular formula C14H11BrFNO3 and a molecular weight of 340.15 g/mol. Its IUPAC name is 2-bromo-5-(5-fluoro-2-nitrophenoxy)-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-bromo-5-(5-fluoro-2-nitrophenoxy)-1,3-dimethylbenzene
PubChem CID107724390
Molecular FormulaC14H11BrFNO3
Molecular Weight340.15 g/mol
Exact Mass338.99
IUPAC Name2-bromo-5-(5-fluoro-2-nitrophenoxy)-1,3-dimethylbenzene
SMILESCc1cc(Oc2cc(F)ccc2[N+](=O)[O-])cc(C)c1Br
InChIInChI=1S/C14H11BrFNO3/c1-8-5-11(6-9(2)14(8)15)20-13-7-10(16)3-4-12(13)17(18)19/h3-7H,1-2H3
InChIKeyIANVQUYFFHRUPJ-UHFFFAOYSA-N
XLogP4.91
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.15
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(5-fluoro-2-nitrophenoxy)-1,3-dimethylbenzene?
The IUPAC name of 2-bromo-5-(5-fluoro-2-nitrophenoxy)-1,3-dimethylbenzene (CID 107724390) is 2-bromo-5-(5-fluoro-2-nitrophenoxy)-1,3-dimethylbenzene.
What is the SMILES notation for 2-bromo-5-(5-fluoro-2-nitrophenoxy)-1,3-dimethylbenzene?
The canonical SMILES for 2-bromo-5-(5-fluoro-2-nitrophenoxy)-1,3-dimethylbenzene is Cc1cc(Oc2cc(F)ccc2[N+](=O)[O-])cc(C)c1Br.
What is the InChIKey of 2-bromo-5-(5-fluoro-2-nitrophenoxy)-1,3-dimethylbenzene?
The InChIKey is IANVQUYFFHRUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO3/c1-8-5-11(6-9(2)14(8)15)20-13-7-10(16)3-4-12(13)17(18)19/h3-7H,1-2H3.
What are the key properties of 2-bromo-5-(5-fluoro-2-nitrophenoxy)-1,3-dimethylbenzene?
2-bromo-5-(5-fluoro-2-nitrophenoxy)-1,3-dimethylbenzene has a molecular weight of 340.15 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(5-fluoro-2-nitrophenoxy)-1,3-dimethylbenzene is sourced from PubChem (CID 107724390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).