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

C13H9Cl2FIN — CID 107632533

IUPAC4-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-2-iodoaniline
SMILESFc1cc(Cl)cc(CNc2ccc(Cl)cc2I)c1
InChIInChI=1S/C13H9Cl2FIN/c14-9-1-2-13(12(17)6-9)18-7-8-3-10(15)5-11(16)4-8/h1-6,18H,7H2
InChIKeyFZNCHMLDHLQNRM-UHFFFAOYSA-N
MW396.03 g/mol
LogP5.35
Rot. Bonds3

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

4-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-2-iodoaniline (PubChem CID 107632533) has the molecular formula C13H9Cl2FIN and a molecular weight of 396.03 g/mol. Its IUPAC name is 4-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-2-iodoaniline.

Molecular Properties

Compound Name4-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-2-iodoaniline
PubChem CID107632533
Molecular FormulaC13H9Cl2FIN
Molecular Weight396.03 g/mol
Exact Mass394.91
IUPAC Name4-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-2-iodoaniline
SMILESFc1cc(Cl)cc(CNc2ccc(Cl)cc2I)c1
InChIInChI=1S/C13H9Cl2FIN/c14-9-1-2-13(12(17)6-9)18-7-8-3-10(15)5-11(16)4-8/h1-6,18H,7H2
InChIKeyFZNCHMLDHLQNRM-UHFFFAOYSA-N
XLogP5.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.03
LogP ≤ 55.35
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-benzyl-4-chloro-2-iodoaniline
CID 71507320
4-chloro-N-[(3,5-dichlorophenyl)methyl]-2-fluoroaniline
CID 60789911
2,5-dichloro-N-[(3,5-difluorophenyl)methyl]aniline
CID 105402904
N-[(3-chloro-5-fluorophenyl)methyl]-4-ethoxy-2-methylaniline
CID 114452686
3-[(3-chloro-5-fluorophenyl)methylamino]-4-fluorobenzamide
CID 114452430
2-[(4-chloro-2-iodoanilino)methyl]-4-fluorobenzonitrile
CID 107904996
N-[(3-chloro-5-fluorophenyl)methyl]-2-propan-2-ylaniline
CID 114452114
4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-iodoaniline
CID 107632263
4-chloro-N-[[4-(diethylamino)phenyl]methyl]-2-iodoaniline
CID 107631454
N-[(3-chloro-5-fluorophenyl)methyl]-2-(difluoromethoxy)aniline
CID 114452172
4-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-2-iodoaniline
CID 79768891
methyl 4-chloro-3-[(3-chloro-5-fluorophenyl)methylamino]benzoate
CID 114452449

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-2-iodoaniline?
The IUPAC name of 4-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-2-iodoaniline (CID 107632533) is 4-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-2-iodoaniline.
What is the SMILES notation for 4-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-2-iodoaniline?
The canonical SMILES for 4-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-2-iodoaniline is Fc1cc(Cl)cc(CNc2ccc(Cl)cc2I)c1.
What is the InChIKey of 4-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-2-iodoaniline?
The InChIKey is FZNCHMLDHLQNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2FIN/c14-9-1-2-13(12(17)6-9)18-7-8-3-10(15)5-11(16)4-8/h1-6,18H,7H2.
What are the key properties of 4-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-2-iodoaniline?
4-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-2-iodoaniline has a molecular weight of 396.03 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-2-iodoaniline is sourced from PubChem (CID 107632533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).