5-fluoro-N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline

C12H12FIN4O2 — CID 66100623

IUPAC5-fluoro-N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline
SMILESO=[N+]([O-])c1cc(I)c(F)cc1NCCCn1ccnc1
InChIInChI=1S/C12H12FIN4O2/c13-9-6-11(12(18(19)20)7-10(9)14)16-2-1-4-17-5-3-15-8-17/h3,5-8,16H,1-2,4H2
InChIKeyQYFBMYLDZRIJCV-UHFFFAOYSA-N
MW390.16 g/mol
LogP3.04
Rot. Bonds6

About 5-fluoro-N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline

5-fluoro-N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline (PubChem CID 66100623) has the molecular formula C12H12FIN4O2 and a molecular weight of 390.16 g/mol. Its IUPAC name is 5-fluoro-N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline.

Molecular Properties

Compound Name5-fluoro-N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline
PubChem CID66100623
Molecular FormulaC12H12FIN4O2
Molecular Weight390.16 g/mol
Exact Mass390.00
IUPAC Name5-fluoro-N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline
SMILESO=[N+]([O-])c1cc(I)c(F)cc1NCCCn1ccnc1
InChIInChI=1S/C12H12FIN4O2/c13-9-6-11(12(18(19)20)7-10(9)14)16-2-1-4-17-5-3-15-8-17/h3,5-8,16H,1-2,4H2
InChIKeyQYFBMYLDZRIJCV-UHFFFAOYSA-N
XLogP3.04
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.16
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-fluoro-N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline
CID 60979923
5-bromo-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitroaniline
CID 116737020
5-fluoro-N-(1-imidazol-1-ylpropan-2-yl)-4-iodo-2-nitroaniline
CID 66100831
4-fluoro-N-(2-imidazol-1-ylethyl)-5-methyl-2-nitroaniline
CID 103591574
N-(3-imidazol-1-ylpropyl)-3-nitropyridin-4-amine
CID 28994217
N'-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66086750
5-fluoro-N-hexyl-4-iodo-2-nitroaniline
CID 66101044
N-(3-imidazol-1-ylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 2804808
N-ethyl-N'-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,3-diamine
CID 66100467
5-fluoro-4-iodo-N-(4-methylpentyl)-2-nitroaniline
CID 66101220
2,6-difluoro-N-(4-imidazol-1-ylbutyl)-4-nitroaniline
CID 103946568
5-fluoro-4-iodo-N-(5-methylhexyl)-2-nitroaniline
CID 115326179

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline?
The IUPAC name of 5-fluoro-N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline (CID 66100623) is 5-fluoro-N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline.
What is the SMILES notation for 5-fluoro-N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline?
The canonical SMILES for 5-fluoro-N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline is O=[N+]([O-])c1cc(I)c(F)cc1NCCCn1ccnc1.
What is the InChIKey of 5-fluoro-N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline?
The InChIKey is QYFBMYLDZRIJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FIN4O2/c13-9-6-11(12(18(19)20)7-10(9)14)16-2-1-4-17-5-3-15-8-17/h3,5-8,16H,1-2,4H2.
What are the key properties of 5-fluoro-N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline?
5-fluoro-N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline has a molecular weight of 390.16 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline is sourced from PubChem (CID 66100623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).