3-bromo-2-fluoroaniline

C6H5BrFN — CID 22341891

IUPAC3-bromo-2-fluoroaniline
SMILESNc1cccc(Br)c1F
InChIInChI=1S/C6H5BrFN/c7-4-2-1-3-5(9)6(4)8/h1-3H,9H2
InChIKeyHYPQOSVTIONWSN-UHFFFAOYSA-N
MW190.02 g/mol
LogP2.17
Rot. Bonds

About 3-bromo-2-fluoroaniline

3-bromo-2-fluoroaniline (PubChem CID 22341891) has the molecular formula C6H5BrFN and a molecular weight of 190.02 g/mol. Its IUPAC name is 3-bromo-2-fluoroaniline.

Molecular Properties

Compound Name3-bromo-2-fluoroaniline
PubChem CID22341891
Molecular FormulaC6H5BrFN
Molecular Weight190.02 g/mol
Exact Mass188.96
IUPAC Name3-bromo-2-fluoroaniline
SMILESNc1cccc(Br)c1F
InChIInChI=1S/C6H5BrFN/c7-4-2-1-3-5(9)6(4)8/h1-3H,9H2
InChIKeyHYPQOSVTIONWSN-UHFFFAOYSA-N
XLogP2.17
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.02
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Fluoroaniline
CID 9731
4-Bromoaniline
CID 7807
2-Fluoroaniline
CID 9584
3-Bromoaniline
CID 11562
2,4-Difluoroaniline
CID 9709
2-Bromoaniline
CID 11992
2,4-Dibromoaniline
CID 12004
3-Fluoroaniline
CID 9742
2-Bromo-4-fluoroaniline
CID 242873
4-Bromo-2,6-difluoroaniline
CID 610191
5-Bromo-2-fluoroaniline
CID 2769407
3-Bromo-4-fluoroaniline
CID 2779286

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-fluoroaniline?
The IUPAC name of 3-bromo-2-fluoroaniline (CID 22341891) is 3-bromo-2-fluoroaniline.
What is the SMILES notation for 3-bromo-2-fluoroaniline?
The canonical SMILES for 3-bromo-2-fluoroaniline is Nc1cccc(Br)c1F.
What is the InChIKey of 3-bromo-2-fluoroaniline?
The InChIKey is HYPQOSVTIONWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrFN/c7-4-2-1-3-5(9)6(4)8/h1-3H,9H2.
What are the key properties of 3-bromo-2-fluoroaniline?
3-bromo-2-fluoroaniline has a molecular weight of 190.02 g/mol, XLogP of 2.17, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-fluoroaniline is sourced from PubChem (CID 22341891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).