2-fluoro-4-(3-iodoanilino)benzonitrile

C13H8FIN2 — CID 113295528

IUPAC2-fluoro-4-(3-iodoanilino)benzonitrile
SMILESN#Cc1ccc(Nc2cccc(I)c2)cc1F
InChIInChI=1S/C13H8FIN2/c14-13-7-12(5-4-9(13)8-16)17-11-3-1-2-10(15)6-11/h1-7,17H
InChIKeyWBMMNVOYIYMIFN-UHFFFAOYSA-N
MW338.12 g/mol
LogP4.05
Rot. Bonds2

About 2-fluoro-4-(3-iodoanilino)benzonitrile

2-fluoro-4-(3-iodoanilino)benzonitrile (PubChem CID 113295528) has the molecular formula C13H8FIN2 and a molecular weight of 338.12 g/mol. Its IUPAC name is 2-fluoro-4-(3-iodoanilino)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(3-iodoanilino)benzonitrile
PubChem CID113295528
Molecular FormulaC13H8FIN2
Molecular Weight338.12 g/mol
Exact Mass337.97
IUPAC Name2-fluoro-4-(3-iodoanilino)benzonitrile
SMILESN#Cc1ccc(Nc2cccc(I)c2)cc1F
InChIInChI=1S/C13H8FIN2/c14-13-7-12(5-4-9(13)8-16)17-11-3-1-2-10(15)6-11/h1-7,17H
InChIKeyWBMMNVOYIYMIFN-UHFFFAOYSA-N
XLogP4.05
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.12
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dimethylanilino)-2-fluorobenzonitrile
CID 113295516
5-(3-iodoanilino)-2-nitrobenzonitrile
CID 115500923
3-fluoro-4-(3-iodoanilino)benzonitrile
CID 43657311
2-fluoro-4-(3-fluoro-2-methylanilino)benzonitrile
CID 113295636
5-anilino-2-fluorobenzonitrile
CID 166901089
4-fluoro-2-[(3-iodoanilino)methyl]benzonitrile
CID 103761094
4-(1,3-benzodioxol-5-ylamino)-2-fluorobenzonitrile
CID 115367105
2-fluoro-4-(4-methylsulfonylanilino)benzonitrile
CID 115367088
2-(3-iodoanilino)-5-methylbenzonitrile
CID 114016786
4-(4-bromo-3-methoxyanilino)-2-fluorobenzonitrile
CID 82867493
4-[2-(dimethylamino)anilino]-2-fluorobenzonitrile
CID 106759948
4-(4-bromo-2,5-difluoroanilino)-2-fluorobenzonitrile
CID 107612112

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(3-iodoanilino)benzonitrile?
The IUPAC name of 2-fluoro-4-(3-iodoanilino)benzonitrile (CID 113295528) is 2-fluoro-4-(3-iodoanilino)benzonitrile.
What is the SMILES notation for 2-fluoro-4-(3-iodoanilino)benzonitrile?
The canonical SMILES for 2-fluoro-4-(3-iodoanilino)benzonitrile is N#Cc1ccc(Nc2cccc(I)c2)cc1F.
What is the InChIKey of 2-fluoro-4-(3-iodoanilino)benzonitrile?
The InChIKey is WBMMNVOYIYMIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FIN2/c14-13-7-12(5-4-9(13)8-16)17-11-3-1-2-10(15)6-11/h1-7,17H.
What are the key properties of 2-fluoro-4-(3-iodoanilino)benzonitrile?
2-fluoro-4-(3-iodoanilino)benzonitrile has a molecular weight of 338.12 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(3-iodoanilino)benzonitrile is sourced from PubChem (CID 113295528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).