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

C14H11BrFNO4 — CID 29272743

IUPAC4-[(2-bromo-4-fluorophenoxy)methyl]-1-methoxy-2-nitrobenzene
SMILESCOc1ccc(COc2ccc(F)cc2Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11BrFNO4/c1-20-14-4-2-9(6-12(14)17(18)19)8-21-13-5-3-10(16)7-11(13)15/h2-7H,8H2,1H3
InChIKeyFLBSDMZYWSVSAN-UHFFFAOYSA-N
MW356.15 g/mol
LogP4.08
Rot. Bonds5

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

4-[(2-bromo-4-fluorophenoxy)methyl]-1-methoxy-2-nitrobenzene (PubChem CID 29272743) has the molecular formula C14H11BrFNO4 and a molecular weight of 356.15 g/mol. Its IUPAC name is 4-[(2-bromo-4-fluorophenoxy)methyl]-1-methoxy-2-nitrobenzene.

Molecular Properties

Compound Name4-[(2-bromo-4-fluorophenoxy)methyl]-1-methoxy-2-nitrobenzene
PubChem CID29272743
Molecular FormulaC14H11BrFNO4
Molecular Weight356.15 g/mol
Exact Mass354.99
IUPAC Name4-[(2-bromo-4-fluorophenoxy)methyl]-1-methoxy-2-nitrobenzene
SMILESCOc1ccc(COc2ccc(F)cc2Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11BrFNO4/c1-20-14-4-2-9(6-12(14)17(18)19)8-21-13-5-3-10(16)7-11(13)15/h2-7H,8H2,1H3
InChIKeyFLBSDMZYWSVSAN-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

4-[(2-bromo-4-fluorophenoxy)methyl]-2-methoxybenzonitrile
CID 106788489
1-[(2-bromo-4-fluorophenyl)methoxy]-4-methoxy-2-nitrobenzene
CID 42103728
1-[(4-bromo-3-nitrophenyl)methoxy]-2-methoxy-4-methylbenzene
CID 115557967
2-bromo-1-[(5-fluoro-2-nitrophenyl)methoxy]-4-methylbenzene
CID 43443648
4-[(3,5-dimethylphenoxy)methyl]-1-methoxy-2-nitrobenzene
CID 60772192
1-chloro-4-[(2,4-dibromophenoxy)methyl]-2-nitrobenzene
CID 64719307
4-fluoro-2-[(4-methoxyphenyl)methoxy]-1-nitrobenzene
CID 112722723
2-bromo-1-[(3-bromo-4-fluorophenyl)methoxy]-4-fluorobenzene
CID 55219072
4-fluoro-1-[(4-iodophenyl)methoxy]-2-nitrobenzene
CID 65491329
2-[(3-bromo-4-methoxyphenyl)methoxy]-5-fluorobenzoic acid
CID 115297973
4-(2-bromo-4-fluorophenoxy)-2-methoxy-1-nitrobenzene
CID 63672086
2-bromo-1-[(4-bromophenyl)methoxy]-4-fluorobenzene
CID 29278100

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-fluorophenoxy)methyl]-1-methoxy-2-nitrobenzene?
The IUPAC name of 4-[(2-bromo-4-fluorophenoxy)methyl]-1-methoxy-2-nitrobenzene (CID 29272743) is 4-[(2-bromo-4-fluorophenoxy)methyl]-1-methoxy-2-nitrobenzene.
What is the SMILES notation for 4-[(2-bromo-4-fluorophenoxy)methyl]-1-methoxy-2-nitrobenzene?
The canonical SMILES for 4-[(2-bromo-4-fluorophenoxy)methyl]-1-methoxy-2-nitrobenzene is COc1ccc(COc2ccc(F)cc2Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-bromo-4-fluorophenoxy)methyl]-1-methoxy-2-nitrobenzene?
The InChIKey is FLBSDMZYWSVSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO4/c1-20-14-4-2-9(6-12(14)17(18)19)8-21-13-5-3-10(16)7-11(13)15/h2-7H,8H2,1H3.
What are the key properties of 4-[(2-bromo-4-fluorophenoxy)methyl]-1-methoxy-2-nitrobenzene?
4-[(2-bromo-4-fluorophenoxy)methyl]-1-methoxy-2-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 4-[(2-bromo-4-fluorophenoxy)methyl]-1-methoxy-2-nitrobenzene is sourced from PubChem (CID 29272743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).