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

C14H11BrFNO4 — CID 81314082

IUPAC2-[(3-bromo-5-fluorophenoxy)methyl]-1-methoxy-4-nitrobenzene
SMILESCOc1ccc([N+](=O)[O-])cc1COc1cc(F)cc(Br)c1
InChIInChI=1S/C14H11BrFNO4/c1-20-14-3-2-12(17(18)19)4-9(14)8-21-13-6-10(15)5-11(16)7-13/h2-7H,8H2,1H3
InChIKeyNWYQOLAIDHSKPT-UHFFFAOYSA-N
MW356.15 g/mol
LogP4.08
Rot. Bonds5

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

2-[(3-bromo-5-fluorophenoxy)methyl]-1-methoxy-4-nitrobenzene (PubChem CID 81314082) has the molecular formula C14H11BrFNO4 and a molecular weight of 356.15 g/mol. Its IUPAC name is 2-[(3-bromo-5-fluorophenoxy)methyl]-1-methoxy-4-nitrobenzene.

Molecular Properties

Compound Name2-[(3-bromo-5-fluorophenoxy)methyl]-1-methoxy-4-nitrobenzene
PubChem CID81314082
Molecular FormulaC14H11BrFNO4
Molecular Weight356.15 g/mol
Exact Mass354.99
IUPAC Name2-[(3-bromo-5-fluorophenoxy)methyl]-1-methoxy-4-nitrobenzene
SMILESCOc1ccc([N+](=O)[O-])cc1COc1cc(F)cc(Br)c1
InChIInChI=1S/C14H11BrFNO4/c1-20-14-3-2-12(17(18)19)4-9(14)8-21-13-6-10(15)5-11(16)7-13/h2-7H,8H2,1H3
InChIKeyNWYQOLAIDHSKPT-UHFFFAOYSA-N
XLogP4.08
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.15
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[(5-bromo-2-fluorophenoxy)methyl]-1-methoxy-4-nitrobenzene
CID 114672725
2-[(4-ethylphenoxy)methyl]-1-methoxy-4-nitrobenzene
CID 60656846
4-[(2-methoxy-5-nitrophenyl)methoxy]benzaldehyde
CID 43212533
2-fluoro-1-[(2-methoxy-5-nitrophenyl)methoxy]-3-methylbenzene
CID 103988326
1-fluoro-2-[(2-methoxy-5-nitrophenyl)methoxy]-4-methylbenzene
CID 64853757
2-[(5-bromo-2-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 8808860
1-bromo-4,5-dimethoxy-2-[(4-nitrophenoxy)methyl]benzene
CID 8864507
2-[(2-methoxy-5-nitrophenyl)methoxy]-1,3-dimethylbenzene
CID 83044556
1-[(2-methoxy-5-nitrophenyl)methoxy]-2,4-dimethylbenzene
CID 60656948
1-[3-[(2-fluoro-4-nitrophenoxy)methyl]-4-methoxyphenyl]ethanone
CID 46484681
(2-methoxy-5-nitrophenyl)methyl 2-(4-bromophenoxy)propanoate
CID 55309435
1-methoxy-2-(2-methylpropoxymethyl)-4-nitrobenzene
CID 91621448

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-fluorophenoxy)methyl]-1-methoxy-4-nitrobenzene?
The IUPAC name of 2-[(3-bromo-5-fluorophenoxy)methyl]-1-methoxy-4-nitrobenzene (CID 81314082) is 2-[(3-bromo-5-fluorophenoxy)methyl]-1-methoxy-4-nitrobenzene.
What is the SMILES notation for 2-[(3-bromo-5-fluorophenoxy)methyl]-1-methoxy-4-nitrobenzene?
The canonical SMILES for 2-[(3-bromo-5-fluorophenoxy)methyl]-1-methoxy-4-nitrobenzene is COc1ccc([N+](=O)[O-])cc1COc1cc(F)cc(Br)c1.
What is the InChIKey of 2-[(3-bromo-5-fluorophenoxy)methyl]-1-methoxy-4-nitrobenzene?
The InChIKey is NWYQOLAIDHSKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO4/c1-20-14-3-2-12(17(18)19)4-9(14)8-21-13-6-10(15)5-11(16)7-13/h2-7H,8H2,1H3.
What are the key properties of 2-[(3-bromo-5-fluorophenoxy)methyl]-1-methoxy-4-nitrobenzene?
2-[(3-bromo-5-fluorophenoxy)methyl]-1-methoxy-4-nitrobenzene has a molecular weight of 356.15 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-fluorophenoxy)methyl]-1-methoxy-4-nitrobenzene is sourced from PubChem (CID 81314082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).