4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dichloroaniline

C15H11Br2Cl2NO — CID 107789032

IUPAC4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dichloroaniline
SMILESClc1c(Br)ccc(NCC2Cc3cc(Br)ccc3O2)c1Cl
InChIInChI=1S/C15H11Br2Cl2NO/c16-9-1-4-13-8(5-9)6-10(21-13)7-20-12-3-2-11(17)14(18)15(12)19/h1-5,10,20H,6-7H2
InChIKeyYRHJSGPYEXNHLT-UHFFFAOYSA-N
MW451.97 g/mol
LogP5.93
Rot. Bonds3

About 4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dichloroaniline

4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dichloroaniline (PubChem CID 107789032) has the molecular formula C15H11Br2Cl2NO and a molecular weight of 451.97 g/mol. Its IUPAC name is 4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dichloroaniline.

Molecular Properties

Compound Name4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dichloroaniline
PubChem CID107789032
Molecular FormulaC15H11Br2Cl2NO
Molecular Weight451.97 g/mol
Exact Mass448.86
IUPAC Name4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dichloroaniline
SMILESClc1c(Br)ccc(NCC2Cc3cc(Br)ccc3O2)c1Cl
InChIInChI=1S/C15H11Br2Cl2NO/c16-9-1-4-13-8(5-9)6-10(21-13)7-20-12-3-2-11(17)14(18)15(12)19/h1-5,10,20H,6-7H2
InChIKeyYRHJSGPYEXNHLT-UHFFFAOYSA-N
XLogP5.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.97
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-chloro-5-methoxyaniline
CID 66393952
2,6-dibromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline
CID 66393732
4-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylaniline
CID 66365455
2-bromo-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-methylaniline
CID 82756944
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-fluoroaniline
CID 66392578
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-ethoxyaniline
CID 66393336
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,3-dimethylpyrazol-4-amine
CID 102805476
4-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-iodoaniline
CID 107635356
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]propan-1-amine
CID 66393927
5-bromo-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylaniline
CID 66348972
[(2R)-5-bromo-2,3-dihydro-1-benzofuran-2-yl]methanol
CID 86326706
1-(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-N-ethoxymethanamine
CID 66392429

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dichloroaniline?
The IUPAC name of 4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dichloroaniline (CID 107789032) is 4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dichloroaniline.
What is the SMILES notation for 4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dichloroaniline?
The canonical SMILES for 4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dichloroaniline is Clc1c(Br)ccc(NCC2Cc3cc(Br)ccc3O2)c1Cl.
What is the InChIKey of 4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dichloroaniline?
The InChIKey is YRHJSGPYEXNHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2Cl2NO/c16-9-1-4-13-8(5-9)6-10(21-13)7-20-12-3-2-11(17)14(18)15(12)19/h1-5,10,20H,6-7H2.
What are the key properties of 4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dichloroaniline?
4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dichloroaniline has a molecular weight of 451.97 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dichloroaniline is sourced from PubChem (CID 107789032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).