N-[(4-bromo-3-chlorophenyl)methyl]-2-chloro-5-iodoaniline

C13H9BrCl2IN — CID 114258545

IUPACN-[(4-bromo-3-chlorophenyl)methyl]-2-chloro-5-iodoaniline
SMILESClc1cc(CNc2cc(I)ccc2Cl)ccc1Br
InChIInChI=1S/C13H9BrCl2IN/c14-10-3-1-8(5-12(10)16)7-18-13-6-9(17)2-4-11(13)15/h1-6,18H,7H2
InChIKeyCWHKSAROQXCBDT-UHFFFAOYSA-N
MW456.94 g/mol
LogP5.97
Rot. Bonds3

About N-[(4-bromo-3-chlorophenyl)methyl]-2-chloro-5-iodoaniline

N-[(4-bromo-3-chlorophenyl)methyl]-2-chloro-5-iodoaniline (PubChem CID 114258545) has the molecular formula C13H9BrCl2IN and a molecular weight of 456.94 g/mol. Its IUPAC name is N-[(4-bromo-3-chlorophenyl)methyl]-2-chloro-5-iodoaniline.

Molecular Properties

Compound NameN-[(4-bromo-3-chlorophenyl)methyl]-2-chloro-5-iodoaniline
PubChem CID114258545
Molecular FormulaC13H9BrCl2IN
Molecular Weight456.94 g/mol
Exact Mass454.83
IUPAC NameN-[(4-bromo-3-chlorophenyl)methyl]-2-chloro-5-iodoaniline
SMILESClc1cc(CNc2cc(I)ccc2Cl)ccc1Br
InChIInChI=1S/C13H9BrCl2IN/c14-10-3-1-8(5-12(10)16)7-18-13-6-9(17)2-4-11(13)15/h1-6,18H,7H2
InChIKeyCWHKSAROQXCBDT-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-[(4-bromo-3-chlorophenyl)methyl]-4-iodo-2-methylaniline
CID 114076429
2-chloro-N-[(3-chloro-4-methylphenyl)methyl]-5-iodoaniline
CID 114258452
N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4-iodoaniline
CID 81436146
4-bromo-N-[(4-bromo-3-chlorophenyl)methyl]-2-chloroaniline
CID 114076417
2-bromo-N-[(3-chlorophenyl)methyl]-5-iodoaniline
CID 114258893
3-[(2-chloro-5-iodoanilino)methyl]phenol
CID 114258558
2,5-dichloro-N-[(4-iodophenyl)methyl]aniline
CID 65499551
2-bromo-N-[(4-bromo-3-chlorophenyl)methyl]-5-methylaniline
CID 114076624
2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-iodoaniline
CID 114258758
N-[(4-bromo-3-chlorophenyl)methyl]-2,5-difluoroaniline
CID 114076366
2-bromo-4-chloro-N-[(4-iodophenyl)methyl]aniline
CID 81270333
2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-iodoaniline
CID 63445412

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-chlorophenyl)methyl]-2-chloro-5-iodoaniline?
The IUPAC name of N-[(4-bromo-3-chlorophenyl)methyl]-2-chloro-5-iodoaniline (CID 114258545) is N-[(4-bromo-3-chlorophenyl)methyl]-2-chloro-5-iodoaniline.
What is the SMILES notation for N-[(4-bromo-3-chlorophenyl)methyl]-2-chloro-5-iodoaniline?
The canonical SMILES for N-[(4-bromo-3-chlorophenyl)methyl]-2-chloro-5-iodoaniline is Clc1cc(CNc2cc(I)ccc2Cl)ccc1Br.
What is the InChIKey of N-[(4-bromo-3-chlorophenyl)methyl]-2-chloro-5-iodoaniline?
The InChIKey is CWHKSAROQXCBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrCl2IN/c14-10-3-1-8(5-12(10)16)7-18-13-6-9(17)2-4-11(13)15/h1-6,18H,7H2.
What are the key properties of N-[(4-bromo-3-chlorophenyl)methyl]-2-chloro-5-iodoaniline?
N-[(4-bromo-3-chlorophenyl)methyl]-2-chloro-5-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-[(4-bromo-3-chlorophenyl)methyl]-2-chloro-5-iodoaniline is sourced from PubChem (CID 114258545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).