aniline;1-benzyl-3-chlorobenzene;1-bromo-3-chlorobenzene

C25H22BrCl2N — CID 160894859

IUPACaniline;1-benzyl-3-chlorobenzene;1-bromo-3-chlorobenzene
SMILESClc1cccc(Br)c1.Clc1cccc(Cc2ccccc2)c1.Nc1ccccc1
InChIInChI=1S/C13H11Cl.C6H4BrCl.C6H7N/c14-13-8-4-7-12(10-13)9-11-5-2-1-3-6-11;7-5-2-1-3-6(8)4-5;7-6-4-2-1-3-5-6/h1-8,10H,9H2;1-4H;1-5H,7H2
InChIKeySOSUCSGNMGGWKS-UHFFFAOYSA-N
MW487.27 g/mol
LogP8.30
Rot. Bonds2

About aniline;1-benzyl-3-chlorobenzene;1-bromo-3-chlorobenzene

aniline;1-benzyl-3-chlorobenzene;1-bromo-3-chlorobenzene (PubChem CID 160894859) has the molecular formula C25H22BrCl2N and a molecular weight of 487.27 g/mol. Its IUPAC name is aniline;1-benzyl-3-chlorobenzene;1-bromo-3-chlorobenzene.

Molecular Properties

Compound Nameaniline;1-benzyl-3-chlorobenzene;1-bromo-3-chlorobenzene
PubChem CID160894859
Molecular FormulaC25H22BrCl2N
Molecular Weight487.27 g/mol
Exact Mass485.03
IUPAC Nameaniline;1-benzyl-3-chlorobenzene;1-bromo-3-chlorobenzene
SMILESClc1cccc(Br)c1.Clc1cccc(Cc2ccccc2)c1.Nc1ccccc1
InChIInChI=1S/C13H11Cl.C6H4BrCl.C6H7N/c14-13-8-4-7-12(10-13)9-11-5-2-1-3-6-11;7-5-2-1-3-6(8)4-5;7-6-4-2-1-3-5-6/h1-8,10H,9H2;1-4H;1-5H,7H2
InChIKeySOSUCSGNMGGWKS-UHFFFAOYSA-N
XLogP8.30
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.27
LogP ≤ 58.30
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 aniline;1-benzyl-3-chlorobenzene;1-bromo-3-chlorobenzene?
The IUPAC name of aniline;1-benzyl-3-chlorobenzene;1-bromo-3-chlorobenzene (CID 160894859) is aniline;1-benzyl-3-chlorobenzene;1-bromo-3-chlorobenzene.
What is the SMILES notation for aniline;1-benzyl-3-chlorobenzene;1-bromo-3-chlorobenzene?
The canonical SMILES for aniline;1-benzyl-3-chlorobenzene;1-bromo-3-chlorobenzene is Clc1cccc(Br)c1.Clc1cccc(Cc2ccccc2)c1.Nc1ccccc1.
What is the InChIKey of aniline;1-benzyl-3-chlorobenzene;1-bromo-3-chlorobenzene?
The InChIKey is SOSUCSGNMGGWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl.C6H4BrCl.C6H7N/c14-13-8-4-7-12(10-13)9-11-5-2-1-3-6-11;7-5-2-1-3-6(8)4-5;7-6-4-2-1-3-5-6/h1-8,10H,9H2;1-4H;1-5H,7H2.
What are the key properties of aniline;1-benzyl-3-chlorobenzene;1-bromo-3-chlorobenzene?
aniline;1-benzyl-3-chlorobenzene;1-bromo-3-chlorobenzene has a molecular weight of 487.27 g/mol, XLogP of 8.30, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;1-benzyl-3-chlorobenzene;1-bromo-3-chlorobenzene is sourced from PubChem (CID 160894859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).