1-(4-bromo-3-methylphenoxy)-4-fluoro-5-methyl-2-nitrobenzene

C14H11BrFNO3 — CID 103591306

IUPAC1-(4-bromo-3-methylphenoxy)-4-fluoro-5-methyl-2-nitrobenzene
SMILESCc1cc(Oc2ccc(Br)c(C)c2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C14H11BrFNO3/c1-8-5-10(3-4-11(8)15)20-14-6-9(2)12(16)7-13(14)17(18)19/h3-7H,1-2H3
InChIKeyPXELUCIOSYRJIE-UHFFFAOYSA-N
MW340.15 g/mol
LogP4.91
Rot. Bonds3

About 1-(4-bromo-3-methylphenoxy)-4-fluoro-5-methyl-2-nitrobenzene

1-(4-bromo-3-methylphenoxy)-4-fluoro-5-methyl-2-nitrobenzene (PubChem CID 103591306) has the molecular formula C14H11BrFNO3 and a molecular weight of 340.15 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenoxy)-4-fluoro-5-methyl-2-nitrobenzene.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenoxy)-4-fluoro-5-methyl-2-nitrobenzene
PubChem CID103591306
Molecular FormulaC14H11BrFNO3
Molecular Weight340.15 g/mol
Exact Mass338.99
IUPAC Name1-(4-bromo-3-methylphenoxy)-4-fluoro-5-methyl-2-nitrobenzene
SMILESCc1cc(Oc2ccc(Br)c(C)c2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C14H11BrFNO3/c1-8-5-10(3-4-11(8)15)20-14-6-9(2)12(16)7-13(14)17(18)19/h3-7H,1-2H3
InChIKeyPXELUCIOSYRJIE-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 1-(4-bromo-3-methylphenoxy)-4-fluoro-5-methyl-2-nitrobenzene?
The IUPAC name of 1-(4-bromo-3-methylphenoxy)-4-fluoro-5-methyl-2-nitrobenzene (CID 103591306) is 1-(4-bromo-3-methylphenoxy)-4-fluoro-5-methyl-2-nitrobenzene.
What is the SMILES notation for 1-(4-bromo-3-methylphenoxy)-4-fluoro-5-methyl-2-nitrobenzene?
The canonical SMILES for 1-(4-bromo-3-methylphenoxy)-4-fluoro-5-methyl-2-nitrobenzene is Cc1cc(Oc2ccc(Br)c(C)c2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 1-(4-bromo-3-methylphenoxy)-4-fluoro-5-methyl-2-nitrobenzene?
The InChIKey is PXELUCIOSYRJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO3/c1-8-5-10(3-4-11(8)15)20-14-6-9(2)12(16)7-13(14)17(18)19/h3-7H,1-2H3.
What are the key properties of 1-(4-bromo-3-methylphenoxy)-4-fluoro-5-methyl-2-nitrobenzene?
1-(4-bromo-3-methylphenoxy)-4-fluoro-5-methyl-2-nitrobenzene 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 1-(4-bromo-3-methylphenoxy)-4-fluoro-5-methyl-2-nitrobenzene is sourced from PubChem (CID 103591306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).