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

C14H10Br2FNO3 — CID 79844534

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

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

5-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene (PubChem CID 79844534) has the molecular formula C14H10Br2FNO3 and a molecular weight of 419.04 g/mol. Its IUPAC name is 5-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene.

Molecular Properties

Compound Name5-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene
PubChem CID79844534
Molecular FormulaC14H10Br2FNO3
Molecular Weight419.04 g/mol
Exact Mass416.90
IUPAC Name5-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene
SMILESCc1cc(Br)cc([N+](=O)[O-])c1OCc1ccc(F)c(Br)c1
InChIInChI=1S/C14H10Br2FNO3/c1-8-4-10(15)6-13(18(19)20)14(8)21-7-9-2-3-12(17)11(16)5-9/h2-6H,7H2,1H3
InChIKeyXVXINYBETCGXQS-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-[(4-bromo-2-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene
CID 79844533
5-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]-3-methylaniline
CID 79843197
1-[(3-bromo-4-fluorophenyl)methoxy]-2-methyl-3-nitrobenzene
CID 63456882
3-bromo-2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]thiophene
CID 79844968
3-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-2,4-dichloropyridine
CID 165114514
2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-5-chloro-1,3,4-thiadiazole
CID 80606234
1-methyl-3,5-dinitro-2-[(4-nitrophenyl)methoxy]benzene
CID 165364462
2-[(4-bromo-3-nitrophenyl)methoxy]-1,3,4-trimethylbenzene
CID 115558024
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
4-[(5-bromo-2-fluorophenoxy)methyl]-2-fluoro-1-nitrobenzene
CID 114672194
5-bromo-2-[2-(bromomethyl)-4-fluorophenoxy]-1-methyl-3-nitrobenzene
CID 107088833

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene?
The IUPAC name of 5-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene (CID 79844534) is 5-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene.
What is the SMILES notation for 5-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene?
The canonical SMILES for 5-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene is Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccc(F)c(Br)c1.
What is the InChIKey of 5-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene?
The InChIKey is XVXINYBETCGXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2FNO3/c1-8-4-10(15)6-13(18(19)20)14(8)21-7-9-2-3-12(17)11(16)5-9/h2-6H,7H2,1H3.
What are the key properties of 5-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene?
5-bromo-2-[(3-bromo-4-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-[(3-bromo-4-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene is sourced from PubChem (CID 79844534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).