5-bromo-2-[(2-fluorophenyl)methyl]aniline

C13H11BrFN — CID 21497353

IUPAC5-bromo-2-[(2-fluorophenyl)methyl]aniline
SMILESNc1cc(Br)ccc1Cc1ccccc1F
InChIInChI=1S/C13H11BrFN/c14-11-6-5-10(13(16)8-11)7-9-3-1-2-4-12(9)15/h1-6,8H,7,16H2
InChIKeyPUWWLWUXIKCFSE-UHFFFAOYSA-N
MW280.14 g/mol
LogP3.76
Rot. Bonds2

About 5-bromo-2-[(2-fluorophenyl)methyl]aniline

5-bromo-2-[(2-fluorophenyl)methyl]aniline (PubChem CID 21497353) has the molecular formula C13H11BrFN and a molecular weight of 280.14 g/mol. Its IUPAC name is 5-bromo-2-[(2-fluorophenyl)methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[(2-fluorophenyl)methyl]aniline
PubChem CID21497353
Molecular FormulaC13H11BrFN
Molecular Weight280.14 g/mol
Exact Mass279.01
IUPAC Name5-bromo-2-[(2-fluorophenyl)methyl]aniline
SMILESNc1cc(Br)ccc1Cc1ccccc1F
InChIInChI=1S/C13H11BrFN/c14-11-6-5-10(13(16)8-11)7-9-3-1-2-4-12(9)15/h1-6,8H,7,16H2
InChIKeyPUWWLWUXIKCFSE-UHFFFAOYSA-N
XLogP3.76
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.14
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2-fluorophenyl)methyl]aniline?
The IUPAC name of 5-bromo-2-[(2-fluorophenyl)methyl]aniline (CID 21497353) is 5-bromo-2-[(2-fluorophenyl)methyl]aniline.
What is the SMILES notation for 5-bromo-2-[(2-fluorophenyl)methyl]aniline?
The canonical SMILES for 5-bromo-2-[(2-fluorophenyl)methyl]aniline is Nc1cc(Br)ccc1Cc1ccccc1F.
What is the InChIKey of 5-bromo-2-[(2-fluorophenyl)methyl]aniline?
The InChIKey is PUWWLWUXIKCFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN/c14-11-6-5-10(13(16)8-11)7-9-3-1-2-4-12(9)15/h1-6,8H,7,16H2.
What are the key properties of 5-bromo-2-[(2-fluorophenyl)methyl]aniline?
5-bromo-2-[(2-fluorophenyl)methyl]aniline has a molecular weight of 280.14 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2-fluorophenyl)methyl]aniline is sourced from PubChem (CID 21497353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).