5-[(3-bromo-4-fluorophenoxy)methyl]-2-methoxyaniline

C14H13BrFNO2 — CID 83233823

IUPAC5-[(3-bromo-4-fluorophenoxy)methyl]-2-methoxyaniline
SMILESCOc1ccc(COc2ccc(F)c(Br)c2)cc1N
InChIInChI=1S/C14H13BrFNO2/c1-18-14-5-2-9(6-13(14)17)8-19-10-3-4-12(16)11(15)7-10/h2-7H,8,17H2,1H3
InChIKeyFKYCBFLYUHDAMX-UHFFFAOYSA-N
MW326.17 g/mol
LogP3.76
Rot. Bonds4

About 5-[(3-bromo-4-fluorophenoxy)methyl]-2-methoxyaniline

5-[(3-bromo-4-fluorophenoxy)methyl]-2-methoxyaniline (PubChem CID 83233823) has the molecular formula C14H13BrFNO2 and a molecular weight of 326.17 g/mol. Its IUPAC name is 5-[(3-bromo-4-fluorophenoxy)methyl]-2-methoxyaniline.

Molecular Properties

Compound Name5-[(3-bromo-4-fluorophenoxy)methyl]-2-methoxyaniline
PubChem CID83233823
Molecular FormulaC14H13BrFNO2
Molecular Weight326.17 g/mol
Exact Mass325.01
IUPAC Name5-[(3-bromo-4-fluorophenoxy)methyl]-2-methoxyaniline
SMILESCOc1ccc(COc2ccc(F)c(Br)c2)cc1N
InChIInChI=1S/C14H13BrFNO2/c1-18-14-5-2-9(6-13(14)17)8-19-10-3-4-12(16)11(15)7-10/h2-7H,8,17H2,1H3
InChIKeyFKYCBFLYUHDAMX-UHFFFAOYSA-N
XLogP3.76
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(3-bromo-4-fluorophenoxy)methyl]-2-methoxybenzonitrile
CID 106788655
2-[(3-fluoro-4-methoxyphenyl)methoxy]-5-methoxyaniline
CID 43332349
2-bromo-4-[(3,4-dimethylphenoxy)methyl]-1-fluorobenzene
CID 63458365
2-bromo-4-[(4-bromophenyl)methoxy]-1-fluorobenzene
CID 83231614
1-bromo-4-[(3-fluoro-4-methoxyphenyl)methoxy]-2-methylbenzene
CID 83133800
2-bromo-4-[(3-fluoro-4-methylphenoxy)methyl]-1-methoxybenzene
CID 107170178
2-bromo-4-[(5-bromo-2-methoxyphenyl)methoxy]-1-fluorobenzene
CID 83233054
2-bromo-4-[(4-chloro-3-fluorophenoxy)methyl]-1-methoxybenzene
CID 82716215
4-[(3-fluoro-4-methoxyphenyl)methoxy]aniline
CID 43154828
5-[(2-bromo-6-methoxyphenoxy)methyl]-2-methoxyaniline
CID 83141041
4-[(3,4-dimethoxyphenyl)methoxy]-1-fluoro-2-methylbenzene
CID 81421870
4-[(3-amino-4-methoxyphenyl)methoxy]benzamide
CID 28557381

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-fluorophenoxy)methyl]-2-methoxyaniline?
The IUPAC name of 5-[(3-bromo-4-fluorophenoxy)methyl]-2-methoxyaniline (CID 83233823) is 5-[(3-bromo-4-fluorophenoxy)methyl]-2-methoxyaniline.
What is the SMILES notation for 5-[(3-bromo-4-fluorophenoxy)methyl]-2-methoxyaniline?
The canonical SMILES for 5-[(3-bromo-4-fluorophenoxy)methyl]-2-methoxyaniline is COc1ccc(COc2ccc(F)c(Br)c2)cc1N.
What is the InChIKey of 5-[(3-bromo-4-fluorophenoxy)methyl]-2-methoxyaniline?
The InChIKey is FKYCBFLYUHDAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO2/c1-18-14-5-2-9(6-13(14)17)8-19-10-3-4-12(16)11(15)7-10/h2-7H,8,17H2,1H3.
What are the key properties of 5-[(3-bromo-4-fluorophenoxy)methyl]-2-methoxyaniline?
5-[(3-bromo-4-fluorophenoxy)methyl]-2-methoxyaniline has a molecular weight of 326.17 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-fluorophenoxy)methyl]-2-methoxyaniline is sourced from PubChem (CID 83233823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).