2-N-(5-fluoro-4-iodo-2-nitrophenyl)-2,3-dimethylbutane-1,2-diamine

C12H17FIN3O2 — CID 115310782

IUPAC2-N-(5-fluoro-4-iodo-2-nitrophenyl)-2,3-dimethylbutane-1,2-diamine
SMILESCC(C)C(C)(CN)Nc1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17FIN3O2/c1-7(2)12(3,6-15)16-10-4-8(13)9(14)5-11(10)17(18)19/h4-5,7,16H,6,15H2,1-3H3
InChIKeyHJCYTQDAXLGJFI-UHFFFAOYSA-N
MW381.19 g/mol
LogP3.12
Rot. Bonds5

About 2-N-(5-fluoro-4-iodo-2-nitrophenyl)-2,3-dimethylbutane-1,2-diamine

2-N-(5-fluoro-4-iodo-2-nitrophenyl)-2,3-dimethylbutane-1,2-diamine (PubChem CID 115310782) has the molecular formula C12H17FIN3O2 and a molecular weight of 381.19 g/mol. Its IUPAC name is 2-N-(5-fluoro-4-iodo-2-nitrophenyl)-2,3-dimethylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-(5-fluoro-4-iodo-2-nitrophenyl)-2,3-dimethylbutane-1,2-diamine
PubChem CID115310782
Molecular FormulaC12H17FIN3O2
Molecular Weight381.19 g/mol
Exact Mass381.03
IUPAC Name2-N-(5-fluoro-4-iodo-2-nitrophenyl)-2,3-dimethylbutane-1,2-diamine
SMILESCC(C)C(C)(CN)Nc1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17FIN3O2/c1-7(2)12(3,6-15)16-10-4-8(13)9(14)5-11(10)17(18)19/h4-5,7,16H,6,15H2,1-3H3
InChIKeyHJCYTQDAXLGJFI-UHFFFAOYSA-N
XLogP3.12
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.19
LogP ≤ 53.12
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'}

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Related Compounds

5-fluoro-4-iodo-2-nitro-N-propan-2-ylaniline
CID 66100227
1-N-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,2-diamine
CID 66100865
N'-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66086750
5-fluoro-4-iodo-N-(5-methylhexyl)-2-nitroaniline
CID 115326179
1-(5-fluoro-4-iodo-2-nitroanilino)-2-methylpropan-2-ol
CID 66101833
5-fluoro-4-iodo-N-(4-methylpentyl)-2-nitroaniline
CID 66101220
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'-(5-fluoro-4-iodo-2-nitrophenyl)-N,N,2,2-tetramethylpropane-1,3-diamine
CID 66101407
1-N-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzene-1,3-diamine
CID 106749964
1-(5-fluoro-4-iodo-2-nitroanilino)pentan-2-ol
CID 113495879

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-fluoro-4-iodo-2-nitrophenyl)-2,3-dimethylbutane-1,2-diamine?
The IUPAC name of 2-N-(5-fluoro-4-iodo-2-nitrophenyl)-2,3-dimethylbutane-1,2-diamine (CID 115310782) is 2-N-(5-fluoro-4-iodo-2-nitrophenyl)-2,3-dimethylbutane-1,2-diamine.
What is the SMILES notation for 2-N-(5-fluoro-4-iodo-2-nitrophenyl)-2,3-dimethylbutane-1,2-diamine?
The canonical SMILES for 2-N-(5-fluoro-4-iodo-2-nitrophenyl)-2,3-dimethylbutane-1,2-diamine is CC(C)C(C)(CN)Nc1cc(F)c(I)cc1[N+](=O)[O-].
What is the InChIKey of 2-N-(5-fluoro-4-iodo-2-nitrophenyl)-2,3-dimethylbutane-1,2-diamine?
The InChIKey is HJCYTQDAXLGJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FIN3O2/c1-7(2)12(3,6-15)16-10-4-8(13)9(14)5-11(10)17(18)19/h4-5,7,16H,6,15H2,1-3H3.
What are the key properties of 2-N-(5-fluoro-4-iodo-2-nitrophenyl)-2,3-dimethylbutane-1,2-diamine?
2-N-(5-fluoro-4-iodo-2-nitrophenyl)-2,3-dimethylbutane-1,2-diamine has a molecular weight of 381.19 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-fluoro-4-iodo-2-nitrophenyl)-2,3-dimethylbutane-1,2-diamine is sourced from PubChem (CID 115310782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).