aniline;1-benzyl-2,3-dichlorobenzene;1-bromo-2,3-dichlorobenzene

C25H20BrCl4N — CID 161226216

IUPACaniline;1-benzyl-2,3-dichlorobenzene;1-bromo-2,3-dichlorobenzene
SMILESClc1cccc(Br)c1Cl.Clc1cccc(Cc2ccccc2)c1Cl.Nc1ccccc1
InChIInChI=1S/C13H10Cl2.C6H3BrCl2.C6H7N/c14-12-8-4-7-11(13(12)15)9-10-5-2-1-3-6-10;7-4-2-1-3-5(8)6(4)9;7-6-4-2-1-3-5-6/h1-8H,9H2;1-3H;1-5H,7H2
InChIKeyUYDUNGNSNLODRE-UHFFFAOYSA-N
MW556.16 g/mol
LogP9.61
Rot. Bonds2

About aniline;1-benzyl-2,3-dichlorobenzene;1-bromo-2,3-dichlorobenzene

aniline;1-benzyl-2,3-dichlorobenzene;1-bromo-2,3-dichlorobenzene (PubChem CID 161226216) has the molecular formula C25H20BrCl4N and a molecular weight of 556.16 g/mol. Its IUPAC name is aniline;1-benzyl-2,3-dichlorobenzene;1-bromo-2,3-dichlorobenzene.

Molecular Properties

Compound Nameaniline;1-benzyl-2,3-dichlorobenzene;1-bromo-2,3-dichlorobenzene
PubChem CID161226216
Molecular FormulaC25H20BrCl4N
Molecular Weight556.16 g/mol
Exact Mass552.95
IUPAC Nameaniline;1-benzyl-2,3-dichlorobenzene;1-bromo-2,3-dichlorobenzene
SMILESClc1cccc(Br)c1Cl.Clc1cccc(Cc2ccccc2)c1Cl.Nc1ccccc1
InChIInChI=1S/C13H10Cl2.C6H3BrCl2.C6H7N/c14-12-8-4-7-11(13(12)15)9-10-5-2-1-3-6-10;7-4-2-1-3-5(8)6(4)9;7-6-4-2-1-3-5-6/h1-8H,9H2;1-3H;1-5H,7H2
InChIKeyUYDUNGNSNLODRE-UHFFFAOYSA-N
XLogP9.61
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.16
LogP ≤ 59.61
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 aniline;1-benzyl-2,3-dichlorobenzene;1-bromo-2,3-dichlorobenzene?
The IUPAC name of aniline;1-benzyl-2,3-dichlorobenzene;1-bromo-2,3-dichlorobenzene (CID 161226216) is aniline;1-benzyl-2,3-dichlorobenzene;1-bromo-2,3-dichlorobenzene.
What is the SMILES notation for aniline;1-benzyl-2,3-dichlorobenzene;1-bromo-2,3-dichlorobenzene?
The canonical SMILES for aniline;1-benzyl-2,3-dichlorobenzene;1-bromo-2,3-dichlorobenzene is Clc1cccc(Br)c1Cl.Clc1cccc(Cc2ccccc2)c1Cl.Nc1ccccc1.
What is the InChIKey of aniline;1-benzyl-2,3-dichlorobenzene;1-bromo-2,3-dichlorobenzene?
The InChIKey is UYDUNGNSNLODRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2.C6H3BrCl2.C6H7N/c14-12-8-4-7-11(13(12)15)9-10-5-2-1-3-6-10;7-4-2-1-3-5(8)6(4)9;7-6-4-2-1-3-5-6/h1-8H,9H2;1-3H;1-5H,7H2.
What are the key properties of aniline;1-benzyl-2,3-dichlorobenzene;1-bromo-2,3-dichlorobenzene?
aniline;1-benzyl-2,3-dichlorobenzene;1-bromo-2,3-dichlorobenzene has a molecular weight of 556.16 g/mol, XLogP of 9.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;1-benzyl-2,3-dichlorobenzene;1-bromo-2,3-dichlorobenzene is sourced from PubChem (CID 161226216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).