2-bromo-5-(4-fluoro-5-methyl-2-nitrophenoxy)-1,3-dimethylbenzene

C15H13BrFNO3 — CID 107724195

IUPAC2-bromo-5-(4-fluoro-5-methyl-2-nitrophenoxy)-1,3-dimethylbenzene
SMILESCc1cc(Oc2cc(C)c(Br)c(C)c2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C15H13BrFNO3/c1-8-6-14(13(18(19)20)7-12(8)17)21-11-4-9(2)15(16)10(3)5-11/h4-7H,1-3H3
InChIKeyHXSSJRVTABOVLM-UHFFFAOYSA-N
MW354.18 g/mol
LogP5.21
Rot. Bonds3

About 2-bromo-5-(4-fluoro-5-methyl-2-nitrophenoxy)-1,3-dimethylbenzene

2-bromo-5-(4-fluoro-5-methyl-2-nitrophenoxy)-1,3-dimethylbenzene (PubChem CID 107724195) has the molecular formula C15H13BrFNO3 and a molecular weight of 354.18 g/mol. Its IUPAC name is 2-bromo-5-(4-fluoro-5-methyl-2-nitrophenoxy)-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-bromo-5-(4-fluoro-5-methyl-2-nitrophenoxy)-1,3-dimethylbenzene
PubChem CID107724195
Molecular FormulaC15H13BrFNO3
Molecular Weight354.18 g/mol
Exact Mass353.01
IUPAC Name2-bromo-5-(4-fluoro-5-methyl-2-nitrophenoxy)-1,3-dimethylbenzene
SMILESCc1cc(Oc2cc(C)c(Br)c(C)c2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C15H13BrFNO3/c1-8-6-14(13(18(19)20)7-12(8)17)21-11-4-9(2)15(16)10(3)5-11/h4-7H,1-3H3
InChIKeyHXSSJRVTABOVLM-UHFFFAOYSA-N
XLogP5.21
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.18
LogP ≤ 55.21
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-(4-fluoro-5-methyl-2-nitrophenoxy)-1,3-dimethylbenzene?
The IUPAC name of 2-bromo-5-(4-fluoro-5-methyl-2-nitrophenoxy)-1,3-dimethylbenzene (CID 107724195) is 2-bromo-5-(4-fluoro-5-methyl-2-nitrophenoxy)-1,3-dimethylbenzene.
What is the SMILES notation for 2-bromo-5-(4-fluoro-5-methyl-2-nitrophenoxy)-1,3-dimethylbenzene?
The canonical SMILES for 2-bromo-5-(4-fluoro-5-methyl-2-nitrophenoxy)-1,3-dimethylbenzene is Cc1cc(Oc2cc(C)c(Br)c(C)c2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 2-bromo-5-(4-fluoro-5-methyl-2-nitrophenoxy)-1,3-dimethylbenzene?
The InChIKey is HXSSJRVTABOVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO3/c1-8-6-14(13(18(19)20)7-12(8)17)21-11-4-9(2)15(16)10(3)5-11/h4-7H,1-3H3.
What are the key properties of 2-bromo-5-(4-fluoro-5-methyl-2-nitrophenoxy)-1,3-dimethylbenzene?
2-bromo-5-(4-fluoro-5-methyl-2-nitrophenoxy)-1,3-dimethylbenzene has a molecular weight of 354.18 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(4-fluoro-5-methyl-2-nitrophenoxy)-1,3-dimethylbenzene is sourced from PubChem (CID 107724195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).