3-(4-bromo-3,5-dimethylphenoxy)-1,2-difluoro-4-nitrobenzene

C14H10BrF2NO3 — CID 107724033

IUPAC3-(4-bromo-3,5-dimethylphenoxy)-1,2-difluoro-4-nitrobenzene
SMILESCc1cc(Oc2c([N+](=O)[O-])ccc(F)c2F)cc(C)c1Br
InChIInChI=1S/C14H10BrF2NO3/c1-7-5-9(6-8(2)12(7)15)21-14-11(18(19)20)4-3-10(16)13(14)17/h3-6H,1-2H3
InChIKeyJGWHYBGDHSWVKN-UHFFFAOYSA-N
MW358.14 g/mol
LogP5.04
Rot. Bonds3

About 3-(4-bromo-3,5-dimethylphenoxy)-1,2-difluoro-4-nitrobenzene

3-(4-bromo-3,5-dimethylphenoxy)-1,2-difluoro-4-nitrobenzene (PubChem CID 107724033) has the molecular formula C14H10BrF2NO3 and a molecular weight of 358.14 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylphenoxy)-1,2-difluoro-4-nitrobenzene.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylphenoxy)-1,2-difluoro-4-nitrobenzene
PubChem CID107724033
Molecular FormulaC14H10BrF2NO3
Molecular Weight358.14 g/mol
Exact Mass356.98
IUPAC Name3-(4-bromo-3,5-dimethylphenoxy)-1,2-difluoro-4-nitrobenzene
SMILESCc1cc(Oc2c([N+](=O)[O-])ccc(F)c2F)cc(C)c1Br
InChIInChI=1S/C14H10BrF2NO3/c1-7-5-9(6-8(2)12(7)15)21-14-11(18(19)20)4-3-10(16)13(14)17/h3-6H,1-2H3
InChIKeyJGWHYBGDHSWVKN-UHFFFAOYSA-N
XLogP5.04
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.14
LogP ≤ 55.04
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'}

Analyze 3-(4-bromo-3,5-dimethylphenoxy)-1,2-difluoro-4-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylphenoxy)-1,2-difluoro-4-nitrobenzene?
The IUPAC name of 3-(4-bromo-3,5-dimethylphenoxy)-1,2-difluoro-4-nitrobenzene (CID 107724033) is 3-(4-bromo-3,5-dimethylphenoxy)-1,2-difluoro-4-nitrobenzene.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylphenoxy)-1,2-difluoro-4-nitrobenzene?
The canonical SMILES for 3-(4-bromo-3,5-dimethylphenoxy)-1,2-difluoro-4-nitrobenzene is Cc1cc(Oc2c([N+](=O)[O-])ccc(F)c2F)cc(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylphenoxy)-1,2-difluoro-4-nitrobenzene?
The InChIKey is JGWHYBGDHSWVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2NO3/c1-7-5-9(6-8(2)12(7)15)21-14-11(18(19)20)4-3-10(16)13(14)17/h3-6H,1-2H3.
What are the key properties of 3-(4-bromo-3,5-dimethylphenoxy)-1,2-difluoro-4-nitrobenzene?
3-(4-bromo-3,5-dimethylphenoxy)-1,2-difluoro-4-nitrobenzene has a molecular weight of 358.14 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylphenoxy)-1,2-difluoro-4-nitrobenzene is sourced from PubChem (CID 107724033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).