3-[(4-bromo-2-fluorophenyl)methoxy]aniline

C13H11BrFNO — CID 43438657

IUPAC3-[(4-bromo-2-fluorophenyl)methoxy]aniline
SMILESNc1cccc(OCc2ccc(Br)cc2F)c1
InChIInChI=1S/C13H11BrFNO/c14-10-5-4-9(13(15)6-10)8-17-12-3-1-2-11(16)7-12/h1-7H,8,16H2
InChIKeyXXIKGSDQWUDGPT-UHFFFAOYSA-N
MW296.14 g/mol
LogP3.75
Rot. Bonds3

About 3-[(4-bromo-2-fluorophenyl)methoxy]aniline

3-[(4-bromo-2-fluorophenyl)methoxy]aniline (PubChem CID 43438657) has the molecular formula C13H11BrFNO and a molecular weight of 296.14 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)methoxy]aniline.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenyl)methoxy]aniline
PubChem CID43438657
Molecular FormulaC13H11BrFNO
Molecular Weight296.14 g/mol
Exact Mass295.00
IUPAC Name3-[(4-bromo-2-fluorophenyl)methoxy]aniline
SMILESNc1cccc(OCc2ccc(Br)cc2F)c1
InChIInChI=1S/C13H11BrFNO/c14-10-5-4-9(13(15)6-10)8-17-12-3-1-2-11(16)7-12/h1-7H,8,16H2
InChIKeyXXIKGSDQWUDGPT-UHFFFAOYSA-N
XLogP3.75
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.14
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-fluorophenyl)methoxy]aniline?
The IUPAC name of 3-[(4-bromo-2-fluorophenyl)methoxy]aniline (CID 43438657) is 3-[(4-bromo-2-fluorophenyl)methoxy]aniline.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)methoxy]aniline?
The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)methoxy]aniline is Nc1cccc(OCc2ccc(Br)cc2F)c1.
What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)methoxy]aniline?
The InChIKey is XXIKGSDQWUDGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO/c14-10-5-4-9(13(15)6-10)8-17-12-3-1-2-11(16)7-12/h1-7H,8,16H2.
What are the key properties of 3-[(4-bromo-2-fluorophenyl)methoxy]aniline?
3-[(4-bromo-2-fluorophenyl)methoxy]aniline has a molecular weight of 296.14 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-fluorophenyl)methoxy]aniline is sourced from PubChem (CID 43438657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).