N-[(5-bromo-2-chlorophenyl)methyl]-2-chloro-4-iodoaniline

C13H9BrCl2IN — CID 114076433

IUPACN-[(5-bromo-2-chlorophenyl)methyl]-2-chloro-4-iodoaniline
SMILESClc1ccc(Br)cc1CNc1ccc(I)cc1Cl
InChIInChI=1S/C13H9BrCl2IN/c14-9-1-3-11(15)8(5-9)7-18-13-4-2-10(17)6-12(13)16/h1-6,18H,7H2
InChIKeyDXPLYPKLPHXTAE-UHFFFAOYSA-N
MW456.94 g/mol
LogP5.97
Rot. Bonds3

About N-[(5-bromo-2-chlorophenyl)methyl]-2-chloro-4-iodoaniline

N-[(5-bromo-2-chlorophenyl)methyl]-2-chloro-4-iodoaniline (PubChem CID 114076433) has the molecular formula C13H9BrCl2IN and a molecular weight of 456.94 g/mol. Its IUPAC name is N-[(5-bromo-2-chlorophenyl)methyl]-2-chloro-4-iodoaniline.

Molecular Properties

Compound NameN-[(5-bromo-2-chlorophenyl)methyl]-2-chloro-4-iodoaniline
PubChem CID114076433
Molecular FormulaC13H9BrCl2IN
Molecular Weight456.94 g/mol
Exact Mass454.83
IUPAC NameN-[(5-bromo-2-chlorophenyl)methyl]-2-chloro-4-iodoaniline
SMILESClc1ccc(Br)cc1CNc1ccc(I)cc1Cl
InChIInChI=1S/C13H9BrCl2IN/c14-9-1-3-11(15)8(5-9)7-18-13-4-2-10(17)6-12(13)16/h1-6,18H,7H2
InChIKeyDXPLYPKLPHXTAE-UHFFFAOYSA-N
XLogP5.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.94
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2-chlorophenyl)methyl]-2-chloro-4-fluoroaniline
CID 114076415
N-[(5-bromofuran-2-yl)methyl]-2-chloro-4-iodoaniline
CID 43733657
2,4-dichloro-6-[(2-chloro-4-iodoanilino)methyl]phenol
CID 43733779
5-bromo-N-[(2,5-dichlorophenyl)methyl]-2-fluoroaniline
CID 65316210
N-[(4-bromo-2-fluorophenyl)methyl]-2,4-dichloroaniline
CID 43242981
N-[(4-bromo-2-chlorophenyl)methyl]-2-chloro-4-fluoroaniline
CID 113470951
2-chloro-4-iodo-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 43433530
N-[(5-bromo-2-chlorophenyl)methyl]-5-fluoro-2-methylaniline
CID 114076385
N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4-iodoaniline
CID 81436146
2,4-dibromo-N-[(2-chlorophenyl)methyl]aniline
CID 43229923
2-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-iodoaniline
CID 63445893
1-(5-bromo-2-chlorophenyl)-N-methylmethanamine;hydrochloride
CID 155822080

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-chlorophenyl)methyl]-2-chloro-4-iodoaniline?
The IUPAC name of N-[(5-bromo-2-chlorophenyl)methyl]-2-chloro-4-iodoaniline (CID 114076433) is N-[(5-bromo-2-chlorophenyl)methyl]-2-chloro-4-iodoaniline.
What is the SMILES notation for N-[(5-bromo-2-chlorophenyl)methyl]-2-chloro-4-iodoaniline?
The canonical SMILES for N-[(5-bromo-2-chlorophenyl)methyl]-2-chloro-4-iodoaniline is Clc1ccc(Br)cc1CNc1ccc(I)cc1Cl.
What is the InChIKey of N-[(5-bromo-2-chlorophenyl)methyl]-2-chloro-4-iodoaniline?
The InChIKey is DXPLYPKLPHXTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrCl2IN/c14-9-1-3-11(15)8(5-9)7-18-13-4-2-10(17)6-12(13)16/h1-6,18H,7H2.
What are the key properties of N-[(5-bromo-2-chlorophenyl)methyl]-2-chloro-4-iodoaniline?
N-[(5-bromo-2-chlorophenyl)methyl]-2-chloro-4-iodoaniline has a molecular weight of 456.94 g/mol, XLogP of 5.97, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-chlorophenyl)methyl]-2-chloro-4-iodoaniline is sourced from PubChem (CID 114076433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).