3-bromo-2-[(3,4-dimethoxyphenyl)methoxy]-5-fluoroaniline

C15H15BrFNO3 — CID 43379349

IUPAC3-bromo-2-[(3,4-dimethoxyphenyl)methoxy]-5-fluoroaniline
SMILESCOc1ccc(COc2c(N)cc(F)cc2Br)cc1OC
InChIInChI=1S/C15H15BrFNO3/c1-19-13-4-3-9(5-14(13)20-2)8-21-15-11(16)6-10(17)7-12(15)18/h3-7H,8,18H2,1-2H3
InChIKeyAIBIOUNLZFJOAO-UHFFFAOYSA-N
MW356.19 g/mol
LogP3.77
Rot. Bonds5

About 3-bromo-2-[(3,4-dimethoxyphenyl)methoxy]-5-fluoroaniline

3-bromo-2-[(3,4-dimethoxyphenyl)methoxy]-5-fluoroaniline (PubChem CID 43379349) has the molecular formula C15H15BrFNO3 and a molecular weight of 356.19 g/mol. Its IUPAC name is 3-bromo-2-[(3,4-dimethoxyphenyl)methoxy]-5-fluoroaniline.

Molecular Properties

Compound Name3-bromo-2-[(3,4-dimethoxyphenyl)methoxy]-5-fluoroaniline
PubChem CID43379349
Molecular FormulaC15H15BrFNO3
Molecular Weight356.19 g/mol
Exact Mass355.02
IUPAC Name3-bromo-2-[(3,4-dimethoxyphenyl)methoxy]-5-fluoroaniline
SMILESCOc1ccc(COc2c(N)cc(F)cc2Br)cc1OC
InChIInChI=1S/C15H15BrFNO3/c1-19-13-4-3-9(5-14(13)20-2)8-21-15-11(16)6-10(17)7-12(15)18/h3-7H,8,18H2,1-2H3
InChIKeyAIBIOUNLZFJOAO-UHFFFAOYSA-N
XLogP3.77
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.19
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-chloro-2-[(3,4-dimethoxyphenyl)methoxy]aniline
CID 43379169
3-bromo-5-fluoro-2-[(4-methoxyphenyl)methoxy]aniline
CID 43379351
3-bromo-5-fluoro-2-[(4-methylphenyl)methoxy]aniline
CID 43379387
3-bromo-5-fluoro-2-[(3-methoxyphenyl)methoxy]aniline
CID 43379359
3-bromo-2-[(4-chloro-3-fluorophenyl)methoxy]-5-fluoroaniline
CID 107877984
3-bromo-2-[(2-bromophenyl)methoxy]-5-fluoroaniline
CID 43379358
[3,5-dibromo-4-[(3-bromo-4-methoxyphenyl)methoxy]phenyl]methanamine
CID 107741586
1-bromo-5-(bromomethyl)-2-[(3,4-difluorophenyl)methoxy]-3-methoxybenzene
CID 82916368
5-[(2-bromo-6-methoxyphenoxy)methyl]-2-methoxyaniline
CID 83141041
5-[(3-bromo-4-fluorophenoxy)methyl]-2-methoxyaniline
CID 83233823
3-bromo-2-[(2,6-dichlorophenyl)methoxy]-5-fluoroaniline
CID 43379258
5-bromo-1-[(3,4-dimethoxyphenyl)methoxy]-2,3-difluorobenzene
CID 107098957

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(3,4-dimethoxyphenyl)methoxy]-5-fluoroaniline?
The IUPAC name of 3-bromo-2-[(3,4-dimethoxyphenyl)methoxy]-5-fluoroaniline (CID 43379349) is 3-bromo-2-[(3,4-dimethoxyphenyl)methoxy]-5-fluoroaniline.
What is the SMILES notation for 3-bromo-2-[(3,4-dimethoxyphenyl)methoxy]-5-fluoroaniline?
The canonical SMILES for 3-bromo-2-[(3,4-dimethoxyphenyl)methoxy]-5-fluoroaniline is COc1ccc(COc2c(N)cc(F)cc2Br)cc1OC.
What is the InChIKey of 3-bromo-2-[(3,4-dimethoxyphenyl)methoxy]-5-fluoroaniline?
The InChIKey is AIBIOUNLZFJOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNO3/c1-19-13-4-3-9(5-14(13)20-2)8-21-15-11(16)6-10(17)7-12(15)18/h3-7H,8,18H2,1-2H3.
What are the key properties of 3-bromo-2-[(3,4-dimethoxyphenyl)methoxy]-5-fluoroaniline?
3-bromo-2-[(3,4-dimethoxyphenyl)methoxy]-5-fluoroaniline has a molecular weight of 356.19 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(3,4-dimethoxyphenyl)methoxy]-5-fluoroaniline is sourced from PubChem (CID 43379349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).