N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-iodobenzamide

C16H13FIN3O — CID 55753853

IUPACN-[2-(2-cyano-3-fluoroanilino)ethyl]-2-iodobenzamide
SMILESN#Cc1c(F)cccc1NCCNC(=O)c1ccccc1I
InChIInChI=1S/C16H13FIN3O/c17-13-5-3-7-15(12(13)10-19)20-8-9-21-16(22)11-4-1-2-6-14(11)18/h1-7,20H,8-9H2,(H,21,22)
InChIKeyDQDVISUZLBUYBA-UHFFFAOYSA-N
MW409.20 g/mol
LogP3.14
Rot. Bonds5

About N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-iodobenzamide

N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-iodobenzamide (PubChem CID 55753853) has the molecular formula C16H13FIN3O and a molecular weight of 409.20 g/mol. Its IUPAC name is N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[2-(2-cyano-3-fluoroanilino)ethyl]-2-iodobenzamide
PubChem CID55753853
Molecular FormulaC16H13FIN3O
Molecular Weight409.20 g/mol
Exact Mass409.01
IUPAC NameN-[2-(2-cyano-3-fluoroanilino)ethyl]-2-iodobenzamide
SMILESN#Cc1c(F)cccc1NCCNC(=O)c1ccccc1I
InChIInChI=1S/C16H13FIN3O/c17-13-5-3-7-15(12(13)10-19)20-8-9-21-16(22)11-4-1-2-6-14(11)18/h1-7,20H,8-9H2,(H,21,22)
InChIKeyDQDVISUZLBUYBA-UHFFFAOYSA-N
XLogP3.14
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.20
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-iodobenzamide?
The IUPAC name of N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-iodobenzamide (CID 55753853) is N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-iodobenzamide.
What is the SMILES notation for N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-iodobenzamide?
The canonical SMILES for N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-iodobenzamide is N#Cc1c(F)cccc1NCCNC(=O)c1ccccc1I.
What is the InChIKey of N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-iodobenzamide?
The InChIKey is DQDVISUZLBUYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FIN3O/c17-13-5-3-7-15(12(13)10-19)20-8-9-21-16(22)11-4-1-2-6-14(11)18/h1-7,20H,8-9H2,(H,21,22).
What are the key properties of N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-iodobenzamide?
N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-iodobenzamide has a molecular weight of 409.20 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-iodobenzamide is sourced from PubChem (CID 55753853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).