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

C13H8BrF2NO3 — CID 103591304

IUPAC1-(3-bromo-5-fluorophenoxy)-4-fluoro-5-methyl-2-nitrobenzene
SMILESCc1cc(Oc2cc(F)cc(Br)c2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H8BrF2NO3/c1-7-2-13(12(17(18)19)6-11(7)16)20-10-4-8(14)3-9(15)5-10/h2-6H,1H3
InChIKeyJDCRNPVMJUELDE-UHFFFAOYSA-N
MW344.11 g/mol
LogP4.74
Rot. Bonds3

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

1-(3-bromo-5-fluorophenoxy)-4-fluoro-5-methyl-2-nitrobenzene (PubChem CID 103591304) has the molecular formula C13H8BrF2NO3 and a molecular weight of 344.11 g/mol. Its IUPAC name is 1-(3-bromo-5-fluorophenoxy)-4-fluoro-5-methyl-2-nitrobenzene.

Molecular Properties

Compound Name1-(3-bromo-5-fluorophenoxy)-4-fluoro-5-methyl-2-nitrobenzene
PubChem CID103591304
Molecular FormulaC13H8BrF2NO3
Molecular Weight344.11 g/mol
Exact Mass342.97
IUPAC Name1-(3-bromo-5-fluorophenoxy)-4-fluoro-5-methyl-2-nitrobenzene
SMILESCc1cc(Oc2cc(F)cc(Br)c2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H8BrF2NO3/c1-7-2-13(12(17(18)19)6-11(7)16)20-10-4-8(14)3-9(15)5-10/h2-6H,1H3
InChIKeyJDCRNPVMJUELDE-UHFFFAOYSA-N
XLogP4.74
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.11
LogP ≤ 54.74
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

(1R)-1-[4-(3-bromo-5-fluorophenoxy)-3-nitrophenyl]ethanol
CID 81314476
(1S)-1-[4-(3-bromo-5-fluorophenoxy)-3-nitrophenyl]ethanol
CID 81314478
1-fluoro-4-methoxy-2-methyl-5-nitrobenzene
CID 10583662
4-(3-bromo-5-fluorophenoxy)-3-nitrobenzonitrile
CID 81331542
1-(3-bromo-5-fluorophenoxy)-3-fluoro-2-nitrobenzene
CID 81331353
3-(4-fluoro-5-methyl-2-nitrophenoxy)aniline
CID 103594291
O-(4-fluoro-5-methyl-2-nitrophenyl)hydroxylamine;hydrochloride
CID 162421806
1-bromo-5-(4-bromo-3-methylphenoxy)-2-fluoro-4-nitrobenzene
CID 116736759
2-[4-(4-fluoro-5-methyl-2-nitrophenoxy)phenyl]ethanol
CID 107709582
1-bromo-2-fluoro-5-(4-methylphenoxy)-4-nitrobenzene
CID 118684340
5-(3-bromo-5-fluorophenoxy)-2-nitroaniline
CID 106752087
6-(3-bromo-5-fluorophenoxy)-3-nitropyridin-2-amine
CID 81331466

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-fluorophenoxy)-4-fluoro-5-methyl-2-nitrobenzene?
The IUPAC name of 1-(3-bromo-5-fluorophenoxy)-4-fluoro-5-methyl-2-nitrobenzene (CID 103591304) is 1-(3-bromo-5-fluorophenoxy)-4-fluoro-5-methyl-2-nitrobenzene.
What is the SMILES notation for 1-(3-bromo-5-fluorophenoxy)-4-fluoro-5-methyl-2-nitrobenzene?
The canonical SMILES for 1-(3-bromo-5-fluorophenoxy)-4-fluoro-5-methyl-2-nitrobenzene is Cc1cc(Oc2cc(F)cc(Br)c2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 1-(3-bromo-5-fluorophenoxy)-4-fluoro-5-methyl-2-nitrobenzene?
The InChIKey is JDCRNPVMJUELDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF2NO3/c1-7-2-13(12(17(18)19)6-11(7)16)20-10-4-8(14)3-9(15)5-10/h2-6H,1H3.
What are the key properties of 1-(3-bromo-5-fluorophenoxy)-4-fluoro-5-methyl-2-nitrobenzene?
1-(3-bromo-5-fluorophenoxy)-4-fluoro-5-methyl-2-nitrobenzene has a molecular weight of 344.11 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-fluorophenoxy)-4-fluoro-5-methyl-2-nitrobenzene is sourced from PubChem (CID 103591304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).