2-[2-[2-(4-bromo-2-fluorophenyl)phenyl]phenyl]aniline

C24H17BrFN — CID 171436697

IUPAC2-[2-[2-(4-bromo-2-fluorophenyl)phenyl]phenyl]aniline
SMILESNc1ccccc1-c1ccccc1-c1ccccc1-c1ccc(Br)cc1F
InChIInChI=1S/C24H17BrFN/c25-16-13-14-21(23(26)15-16)19-9-3-1-7-17(19)18-8-2-4-10-20(18)22-11-5-6-12-24(22)27/h1-15H,27H2
InChIKeyGTZVSYIOXBSMLK-UHFFFAOYSA-N
MW418.31 g/mol
LogP7.17
Rot. Bonds3

About 2-[2-[2-(4-bromo-2-fluorophenyl)phenyl]phenyl]aniline

2-[2-[2-(4-bromo-2-fluorophenyl)phenyl]phenyl]aniline (PubChem CID 171436697) has the molecular formula C24H17BrFN and a molecular weight of 418.31 g/mol. Its IUPAC name is 2-[2-[2-(4-bromo-2-fluorophenyl)phenyl]phenyl]aniline.

Molecular Properties

Compound Name2-[2-[2-(4-bromo-2-fluorophenyl)phenyl]phenyl]aniline
PubChem CID171436697
Molecular FormulaC24H17BrFN
Molecular Weight418.31 g/mol
Exact Mass417.05
IUPAC Name2-[2-[2-(4-bromo-2-fluorophenyl)phenyl]phenyl]aniline
SMILESNc1ccccc1-c1ccccc1-c1ccccc1-c1ccc(Br)cc1F
InChIInChI=1S/C24H17BrFN/c25-16-13-14-21(23(26)15-16)19-9-3-1-7-17(19)18-8-2-4-10-20(18)22-11-5-6-12-24(22)27/h1-15H,27H2
InChIKeyGTZVSYIOXBSMLK-UHFFFAOYSA-N
XLogP7.17
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.31
LogP ≤ 57.17
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 2-[2-[2-(4-bromo-2-fluorophenyl)phenyl]phenyl]aniline?
The IUPAC name of 2-[2-[2-(4-bromo-2-fluorophenyl)phenyl]phenyl]aniline (CID 171436697) is 2-[2-[2-(4-bromo-2-fluorophenyl)phenyl]phenyl]aniline.
What is the SMILES notation for 2-[2-[2-(4-bromo-2-fluorophenyl)phenyl]phenyl]aniline?
The canonical SMILES for 2-[2-[2-(4-bromo-2-fluorophenyl)phenyl]phenyl]aniline is Nc1ccccc1-c1ccccc1-c1ccccc1-c1ccc(Br)cc1F.
What is the InChIKey of 2-[2-[2-(4-bromo-2-fluorophenyl)phenyl]phenyl]aniline?
The InChIKey is GTZVSYIOXBSMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrFN/c25-16-13-14-21(23(26)15-16)19-9-3-1-7-17(19)18-8-2-4-10-20(18)22-11-5-6-12-24(22)27/h1-15H,27H2.
What are the key properties of 2-[2-[2-(4-bromo-2-fluorophenyl)phenyl]phenyl]aniline?
2-[2-[2-(4-bromo-2-fluorophenyl)phenyl]phenyl]aniline has a molecular weight of 418.31 g/mol, XLogP of 7.17, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-bromo-2-fluorophenyl)phenyl]phenyl]aniline is sourced from PubChem (CID 171436697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).