2,4-dichloro-6-[(2-chloro-4-iodoanilino)methyl]phenol

C13H9Cl3INO — CID 43733779

IUPAC2,4-dichloro-6-[(2-chloro-4-iodoanilino)methyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1CNc1ccc(I)cc1Cl
InChIInChI=1S/C13H9Cl3INO/c14-8-3-7(13(19)11(16)4-8)6-18-12-2-1-9(17)5-10(12)15/h1-5,18-19H,6H2
InChIKeyRJQVDIUYBXYNHN-UHFFFAOYSA-N
MW428.48 g/mol
LogP5.57
Rot. Bonds3

About 2,4-dichloro-6-[(2-chloro-4-iodoanilino)methyl]phenol

2,4-dichloro-6-[(2-chloro-4-iodoanilino)methyl]phenol (PubChem CID 43733779) has the molecular formula C13H9Cl3INO and a molecular weight of 428.48 g/mol. Its IUPAC name is 2,4-dichloro-6-[(2-chloro-4-iodoanilino)methyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[(2-chloro-4-iodoanilino)methyl]phenol
PubChem CID43733779
Molecular FormulaC13H9Cl3INO
Molecular Weight428.48 g/mol
Exact Mass426.88
IUPAC Name2,4-dichloro-6-[(2-chloro-4-iodoanilino)methyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1CNc1ccc(I)cc1Cl
InChIInChI=1S/C13H9Cl3INO/c14-8-3-7(13(19)11(16)4-8)6-18-12-2-1-9(17)5-10(12)15/h1-5,18-19H,6H2
InChIKeyRJQVDIUYBXYNHN-UHFFFAOYSA-N
XLogP5.57
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-6-[(2-chloro-4-fluoroanilino)methyl]phenol
CID 29079835
2,4-dichloro-6-[(2,4-dimethylanilino)methyl]phenol
CID 28540840
2,4-dichloro-6-[(2-chloro-5-fluoroanilino)methyl]phenol
CID 107527486
2-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-iodoaniline
CID 63445893
2,4-dichloro-6-[(2-ethylanilino)methyl]phenol
CID 28525259
N-[(5-bromo-2-chlorophenyl)methyl]-2-chloro-4-iodoaniline
CID 114076433
2,4-dichloro-6-[(2,4-dimethoxyanilino)methyl]phenol
CID 29274459
3-chloro-4-[(2-chloro-4-iodoanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 107606986
2,4-dichloro-6-[(2-propylanilino)methyl]phenol
CID 43687415
2,4-dichloro-6-[(4-fluoro-3-methylanilino)methyl]phenol
CID 55119072
2-chloro-4-iodo-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 43433530
2,4-dichloro-N-[(2,4-dichlorophenyl)methyl]aniline
CID 13339999

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[(2-chloro-4-iodoanilino)methyl]phenol?
The IUPAC name of 2,4-dichloro-6-[(2-chloro-4-iodoanilino)methyl]phenol (CID 43733779) is 2,4-dichloro-6-[(2-chloro-4-iodoanilino)methyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[(2-chloro-4-iodoanilino)methyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[(2-chloro-4-iodoanilino)methyl]phenol is Oc1c(Cl)cc(Cl)cc1CNc1ccc(I)cc1Cl.
What is the InChIKey of 2,4-dichloro-6-[(2-chloro-4-iodoanilino)methyl]phenol?
The InChIKey is RJQVDIUYBXYNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3INO/c14-8-3-7(13(19)11(16)4-8)6-18-12-2-1-9(17)5-10(12)15/h1-5,18-19H,6H2.
What are the key properties of 2,4-dichloro-6-[(2-chloro-4-iodoanilino)methyl]phenol?
2,4-dichloro-6-[(2-chloro-4-iodoanilino)methyl]phenol has a molecular weight of 428.48 g/mol, XLogP of 5.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[(2-chloro-4-iodoanilino)methyl]phenol is sourced from PubChem (CID 43733779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).