4-bromo-3-fluoroaniline

C6H5BrFN — CID 821848

IUPAC4-bromo-3-fluoroaniline
SMILESNc1ccc(Br)c(F)c1
InChIInChI=1S/C6H5BrFN/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2
InChIKeyYTMVYYAKOPIJCZ-UHFFFAOYSA-N
MW190.02 g/mol
LogP2.17
Rot. Bonds

About 4-bromo-3-fluoroaniline

4-bromo-3-fluoroaniline (PubChem CID 821848) has the molecular formula C6H5BrFN and a molecular weight of 190.02 g/mol. Its IUPAC name is 4-bromo-3-fluoroaniline.

Molecular Properties

Compound Name4-bromo-3-fluoroaniline
PubChem CID821848
Molecular FormulaC6H5BrFN
Molecular Weight190.02 g/mol
Exact Mass188.96
IUPAC Name4-bromo-3-fluoroaniline
SMILESNc1ccc(Br)c(F)c1
InChIInChI=1S/C6H5BrFN/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2
InChIKeyYTMVYYAKOPIJCZ-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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoroaniline?
The IUPAC name of 4-bromo-3-fluoroaniline (CID 821848) is 4-bromo-3-fluoroaniline.
What is the SMILES notation for 4-bromo-3-fluoroaniline?
The canonical SMILES for 4-bromo-3-fluoroaniline is Nc1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-3-fluoroaniline?
The InChIKey is YTMVYYAKOPIJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrFN/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2.
What are the key properties of 4-bromo-3-fluoroaniline?
4-bromo-3-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 4-bromo-3-fluoroaniline is sourced from PubChem (CID 821848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).