4-fluoro-N,N,2-triiodo-3-methylaniline

C7H5FI3N — CID 139420095

IUPAC4-fluoro-N,N,2-triiodo-3-methylaniline
SMILESCc1c(F)ccc(N(I)I)c1I
InChIInChI=1S/C7H5FI3N/c1-4-5(8)2-3-6(7(4)9)12(10)11/h2-3H,1H3
InChIKeyOGLNVZHUBMOLFE-UHFFFAOYSA-N
MW502.83 g/mol
LogP4.25
Rot. Bonds1

About 4-fluoro-N,N,2-triiodo-3-methylaniline

4-fluoro-N,N,2-triiodo-3-methylaniline (PubChem CID 139420095) has the molecular formula C7H5FI3N and a molecular weight of 502.83 g/mol. Its IUPAC name is 4-fluoro-N,N,2-triiodo-3-methylaniline.

Molecular Properties

Compound Name4-fluoro-N,N,2-triiodo-3-methylaniline
PubChem CID139420095
Molecular FormulaC7H5FI3N
Molecular Weight502.83 g/mol
Exact Mass502.75
IUPAC Name4-fluoro-N,N,2-triiodo-3-methylaniline
SMILESCc1c(F)ccc(N(I)I)c1I
InChIInChI=1S/C7H5FI3N/c1-4-5(8)2-3-6(7(4)9)12(10)11/h2-3H,1H3
InChIKeyOGLNVZHUBMOLFE-UHFFFAOYSA-N
XLogP4.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.83
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N,N,2-triiodo-5-methylaniline
CID 146655138
N-(4-fluoro-2-iodo-3-methylphenyl)formamide
CID 168653017
1-azido-4-fluoro-2-iodo-3-methylbenzene
CID 169325747
3,6-difluoro-2-methylphenol
CID 66721696
3-fluoro-6-iodo-2-methylbenzonitrile
CID 154845403
2-chloro-1-fluoro-3-iodo-4-methylbenzene
CID 130951000
3-fluoro-6-iodo-2-methylbenzoic acid
CID 71149386
1,4-difluoro-2-methyl-3-methylsulfanylbenzene
CID 131075154
(2,4-difluoro-3-methylphenyl)methanamine
CID 11469203
4-fluoro-3-methylbenzene-1,2-diamine
CID 22055547
1,4-difluoro-2-(fluoromethyl)-3-methylbenzene
CID 130885919
5-[(4-fluoro-2-iodo-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539198

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N,N,2-triiodo-3-methylaniline?
The IUPAC name of 4-fluoro-N,N,2-triiodo-3-methylaniline (CID 139420095) is 4-fluoro-N,N,2-triiodo-3-methylaniline.
What is the SMILES notation for 4-fluoro-N,N,2-triiodo-3-methylaniline?
The canonical SMILES for 4-fluoro-N,N,2-triiodo-3-methylaniline is Cc1c(F)ccc(N(I)I)c1I.
What is the InChIKey of 4-fluoro-N,N,2-triiodo-3-methylaniline?
The InChIKey is OGLNVZHUBMOLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5FI3N/c1-4-5(8)2-3-6(7(4)9)12(10)11/h2-3H,1H3.
What are the key properties of 4-fluoro-N,N,2-triiodo-3-methylaniline?
4-fluoro-N,N,2-triiodo-3-methylaniline has a molecular weight of 502.83 g/mol, XLogP of 4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N,N,2-triiodo-3-methylaniline is sourced from PubChem (CID 139420095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).