1-N-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,2-diamine

C9H11FIN3O2 — CID 66100865

IUPAC1-N-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,2-diamine
SMILESCC(N)CNc1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11FIN3O2/c1-5(12)4-13-8-2-6(10)7(11)3-9(8)14(15)16/h2-3,5,13H,4,12H2,1H3
InChIKeyWFGSMLZMCTUPKK-UHFFFAOYSA-N
MW339.11 g/mol
LogP2.10
Rot. Bonds4

About 1-N-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,2-diamine

1-N-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,2-diamine (PubChem CID 66100865) has the molecular formula C9H11FIN3O2 and a molecular weight of 339.11 g/mol. Its IUPAC name is 1-N-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,2-diamine.

Molecular Properties

Compound Name1-N-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,2-diamine
PubChem CID66100865
Molecular FormulaC9H11FIN3O2
Molecular Weight339.11 g/mol
Exact Mass338.99
IUPAC Name1-N-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,2-diamine
SMILESCC(N)CNc1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11FIN3O2/c1-5(12)4-13-8-2-6(10)7(11)3-9(8)14(15)16/h2-3,5,13H,4,12H2,1H3
InChIKeyWFGSMLZMCTUPKK-UHFFFAOYSA-N
XLogP2.10
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.11
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-N-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,2-diamine 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'-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66086750
1-(5-fluoro-4-iodo-2-nitroanilino)pentan-2-ol
CID 113495879
5-fluoro-4-iodo-N-(4-methylpentyl)-2-nitroaniline
CID 66101220
2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butanoic acid
CID 66087131
5-fluoro-4-iodo-2-nitro-N-propan-2-ylaniline
CID 66100227
5-fluoro-4-iodo-N-(5-methylhexyl)-2-nitroaniline
CID 115326179
1-(5-fluoro-4-iodo-2-nitroanilino)-2-methylpropan-2-ol
CID 66101833
2-N-(5-fluoro-4-iodo-2-nitrophenyl)-2,3-dimethylbutane-1,2-diamine
CID 115310782
5-fluoro-4-iodo-N-methyl-2-nitroaniline
CID 66100620
5-fluoro-N-hexyl-4-iodo-2-nitroaniline
CID 66101044
N',N'-diethyl-N-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66101013
N-ethyl-N'-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,3-diamine
CID 66100467

Frequently Asked Questions

What is the IUPAC name of 1-N-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,2-diamine?
The IUPAC name of 1-N-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,2-diamine (CID 66100865) is 1-N-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,2-diamine.
What is the SMILES notation for 1-N-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,2-diamine?
The canonical SMILES for 1-N-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,2-diamine is CC(N)CNc1cc(F)c(I)cc1[N+](=O)[O-].
What is the InChIKey of 1-N-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,2-diamine?
The InChIKey is WFGSMLZMCTUPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FIN3O2/c1-5(12)4-13-8-2-6(10)7(11)3-9(8)14(15)16/h2-3,5,13H,4,12H2,1H3.
What are the key properties of 1-N-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,2-diamine?
1-N-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,2-diamine has a molecular weight of 339.11 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,2-diamine is sourced from PubChem (CID 66100865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).