5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene

C14H10Br2FNO3 — CID 79844533

IUPAC5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene
SMILESCc1cc(Br)cc([N+](=O)[O-])c1OCc1ccc(Br)cc1F
InChIInChI=1S/C14H10Br2FNO3/c1-8-4-11(16)6-13(18(19)20)14(8)21-7-9-2-3-10(15)5-12(9)17/h2-6H,7H2,1H3
InChIKeyQAZROQLWSAWYOF-UHFFFAOYSA-N
MW419.04 g/mol
LogP5.15
Rot. Bonds4

About 5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene

5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene (PubChem CID 79844533) has the molecular formula C14H10Br2FNO3 and a molecular weight of 419.04 g/mol. Its IUPAC name is 5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene.

Molecular Properties

Compound Name5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene
PubChem CID79844533
Molecular FormulaC14H10Br2FNO3
Molecular Weight419.04 g/mol
Exact Mass416.90
IUPAC Name5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene
SMILESCc1cc(Br)cc([N+](=O)[O-])c1OCc1ccc(Br)cc1F
InChIInChI=1S/C14H10Br2FNO3/c1-8-4-11(16)6-13(18(19)20)14(8)21-7-9-2-3-10(15)5-12(9)17/h2-6H,7H2,1H3
InChIKeyQAZROQLWSAWYOF-UHFFFAOYSA-N
XLogP5.15
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.04
LogP ≤ 55.15
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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Related Compounds

5-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene
CID 79844534
2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-3-methylphenyl]ethanamine
CID 115962640
3-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-2,4-dichloropyridine
CID 165114514
3-bromo-2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]thiophene
CID 79844968
2-[(4-bromo-2-fluorophenyl)methoxy]-1,3,4-trimethylbenzene
CID 60627093
1-[(4-bromo-2-nitrophenyl)methoxy]-4-fluoro-2-methylbenzene
CID 114382705
2-[(4-bromo-2-nitrophenyl)methoxy]-1-fluoro-4-methylbenzene
CID 114382699
1-(4-bromo-2-methyl-6-nitrophenoxy)-3-methylbutan-2-one
CID 79841915
6-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]pyridin-2-amine
CID 79841922
1-(4-bromo-2-methyl-6-nitrophenoxy)propan-2-amine
CID 102689396
1-bromo-4-[(4-bromo-2-nitrophenyl)methoxy]-2-fluorobenzene
CID 114381636
2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-5-chloro-1,3,4-thiadiazole
CID 80606234

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene?
The IUPAC name of 5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene (CID 79844533) is 5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene.
What is the SMILES notation for 5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene?
The canonical SMILES for 5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene is Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccc(Br)cc1F.
What is the InChIKey of 5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene?
The InChIKey is QAZROQLWSAWYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2FNO3/c1-8-4-11(16)6-13(18(19)20)14(8)21-7-9-2-3-10(15)5-12(9)17/h2-6H,7H2,1H3.
What are the key properties of 5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene?
5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene has a molecular weight of 419.04 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene is sourced from PubChem (CID 79844533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).