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

C15H15BrFNO — CID 102902256

IUPAC2-[2-[(2-bromo-3-fluorophenyl)methoxy]ethyl]aniline
SMILESNc1ccccc1CCOCc1cccc(F)c1Br
InChIInChI=1S/C15H15BrFNO/c16-15-12(5-3-6-13(15)17)10-19-9-8-11-4-1-2-7-14(11)18/h1-7H,8-10,18H2
InChIKeyWOTCWFYZNDTQLV-UHFFFAOYSA-N
MW324.19 g/mol
LogP3.93
Rot. Bonds5

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

2-[2-[(2-bromo-3-fluorophenyl)methoxy]ethyl]aniline (PubChem CID 102902256) has the molecular formula C15H15BrFNO and a molecular weight of 324.19 g/mol. Its IUPAC name is 2-[2-[(2-bromo-3-fluorophenyl)methoxy]ethyl]aniline.

Molecular Properties

Compound Name2-[2-[(2-bromo-3-fluorophenyl)methoxy]ethyl]aniline
PubChem CID102902256
Molecular FormulaC15H15BrFNO
Molecular Weight324.19 g/mol
Exact Mass323.03
IUPAC Name2-[2-[(2-bromo-3-fluorophenyl)methoxy]ethyl]aniline
SMILESNc1ccccc1CCOCc1cccc(F)c1Br
InChIInChI=1S/C15H15BrFNO/c16-15-12(5-3-6-13(15)17)10-19-9-8-11-4-1-2-7-14(11)18/h1-7H,8-10,18H2
InChIKeyWOTCWFYZNDTQLV-UHFFFAOYSA-N
XLogP3.93
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.19
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-bromo-3-fluorophenyl)methoxy]ethyl]aniline?
The IUPAC name of 2-[2-[(2-bromo-3-fluorophenyl)methoxy]ethyl]aniline (CID 102902256) is 2-[2-[(2-bromo-3-fluorophenyl)methoxy]ethyl]aniline.
What is the SMILES notation for 2-[2-[(2-bromo-3-fluorophenyl)methoxy]ethyl]aniline?
The canonical SMILES for 2-[2-[(2-bromo-3-fluorophenyl)methoxy]ethyl]aniline is Nc1ccccc1CCOCc1cccc(F)c1Br.
What is the InChIKey of 2-[2-[(2-bromo-3-fluorophenyl)methoxy]ethyl]aniline?
The InChIKey is WOTCWFYZNDTQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNO/c16-15-12(5-3-6-13(15)17)10-19-9-8-11-4-1-2-7-14(11)18/h1-7H,8-10,18H2.
What are the key properties of 2-[2-[(2-bromo-3-fluorophenyl)methoxy]ethyl]aniline?
2-[2-[(2-bromo-3-fluorophenyl)methoxy]ethyl]aniline has a molecular weight of 324.19 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-bromo-3-fluorophenyl)methoxy]ethyl]aniline is sourced from PubChem (CID 102902256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).