N-ethyl-N'-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,3-diamine

C11H15FIN3O2 — CID 66100467

IUPACN-ethyl-N'-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,3-diamine
SMILESCCNCCCNc1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15FIN3O2/c1-2-14-4-3-5-15-10-6-8(12)9(13)7-11(10)16(17)18/h6-7,14-15H,2-5H2,1H3
InChIKeyLUKIJMBOGLXJBH-UHFFFAOYSA-N
MW367.16 g/mol
LogP2.75
Rot. Bonds7

About N-ethyl-N'-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,3-diamine

N-ethyl-N'-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,3-diamine (PubChem CID 66100467) has the molecular formula C11H15FIN3O2 and a molecular weight of 367.16 g/mol. Its IUPAC name is N-ethyl-N'-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,3-diamine.

Molecular Properties

Compound NameN-ethyl-N'-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,3-diamine
PubChem CID66100467
Molecular FormulaC11H15FIN3O2
Molecular Weight367.16 g/mol
Exact Mass367.02
IUPAC NameN-ethyl-N'-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,3-diamine
SMILESCCNCCCNc1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15FIN3O2/c1-2-14-4-3-5-15-10-6-8(12)9(13)7-11(10)16(17)18/h6-7,14-15H,2-5H2,1H3
InChIKeyLUKIJMBOGLXJBH-UHFFFAOYSA-N
XLogP2.75
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.16
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

5-fluoro-N-hexyl-4-iodo-2-nitroaniline
CID 66101044
5-fluoro-4-iodo-N-(4-methylpentyl)-2-nitroaniline
CID 66101220
5-fluoro-4-iodo-N-(5-methylhexyl)-2-nitroaniline
CID 115326179
N'-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66086750
N',N'-diethyl-N-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66101013
1-(5-fluoro-4-iodo-2-nitroanilino)-2-methylpropan-2-ol
CID 66101833
5-fluoro-4-iodo-N-methyl-2-nitroaniline
CID 66100620
N-ethyl-N'-(2-fluoro-4-nitrophenyl)propane-1,3-diamine
CID 54906818
1-N-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,2-diamine
CID 66100865
N-ethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 61020235
5-fluoro-N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline
CID 66100623
1-(5-fluoro-4-iodo-2-nitroanilino)pentan-2-ol
CID 113495879

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,3-diamine?
The IUPAC name of N-ethyl-N'-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,3-diamine (CID 66100467) is N-ethyl-N'-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,3-diamine.
What is the SMILES notation for N-ethyl-N'-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,3-diamine?
The canonical SMILES for N-ethyl-N'-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,3-diamine is CCNCCCNc1cc(F)c(I)cc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-N'-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,3-diamine?
The InChIKey is LUKIJMBOGLXJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FIN3O2/c1-2-14-4-3-5-15-10-6-8(12)9(13)7-11(10)16(17)18/h6-7,14-15H,2-5H2,1H3.
What are the key properties of N-ethyl-N'-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,3-diamine?
N-ethyl-N'-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,3-diamine has a molecular weight of 367.16 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,3-diamine is sourced from PubChem (CID 66100467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).