2-(4-bromo-3-chloro-2-fluorophenyl)aniline

C12H8BrClFN — CID 106763141

IUPAC2-(4-bromo-3-chloro-2-fluorophenyl)aniline
SMILESNc1ccccc1-c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C12H8BrClFN/c13-9-6-5-8(12(15)11(9)14)7-3-1-2-4-10(7)16/h1-6H,16H2
InChIKeyXHUXHCJJHZDTHQ-UHFFFAOYSA-N
MW300.56 g/mol
LogP4.49
Rot. Bonds1

About 2-(4-bromo-3-chloro-2-fluorophenyl)aniline

2-(4-bromo-3-chloro-2-fluorophenyl)aniline (PubChem CID 106763141) has the molecular formula C12H8BrClFN and a molecular weight of 300.56 g/mol. Its IUPAC name is 2-(4-bromo-3-chloro-2-fluorophenyl)aniline.

Molecular Properties

Compound Name2-(4-bromo-3-chloro-2-fluorophenyl)aniline
PubChem CID106763141
Molecular FormulaC12H8BrClFN
Molecular Weight300.56 g/mol
Exact Mass298.95
IUPAC Name2-(4-bromo-3-chloro-2-fluorophenyl)aniline
SMILESNc1ccccc1-c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C12H8BrClFN/c13-9-6-5-8(12(15)11(9)14)7-3-1-2-4-10(7)16/h1-6H,16H2
InChIKeyXHUXHCJJHZDTHQ-UHFFFAOYSA-N
XLogP4.49
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.56
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-chloro-2-fluorophenyl)aniline?
The IUPAC name of 2-(4-bromo-3-chloro-2-fluorophenyl)aniline (CID 106763141) is 2-(4-bromo-3-chloro-2-fluorophenyl)aniline.
What is the SMILES notation for 2-(4-bromo-3-chloro-2-fluorophenyl)aniline?
The canonical SMILES for 2-(4-bromo-3-chloro-2-fluorophenyl)aniline is Nc1ccccc1-c1ccc(Br)c(Cl)c1F.
What is the InChIKey of 2-(4-bromo-3-chloro-2-fluorophenyl)aniline?
The InChIKey is XHUXHCJJHZDTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClFN/c13-9-6-5-8(12(15)11(9)14)7-3-1-2-4-10(7)16/h1-6H,16H2.
What are the key properties of 2-(4-bromo-3-chloro-2-fluorophenyl)aniline?
2-(4-bromo-3-chloro-2-fluorophenyl)aniline has a molecular weight of 300.56 g/mol, XLogP of 4.49, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-chloro-2-fluorophenyl)aniline is sourced from PubChem (CID 106763141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).