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

C13H19FIN3O2 — CID 66101407

IUPACN'-(5-fluoro-4-iodo-2-nitrophenyl)-N,N,2,2-tetramethylpropane-1,3-diamine
SMILESCN(C)CC(C)(C)CNc1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19FIN3O2/c1-13(2,8-17(3)4)7-16-11-5-9(14)10(15)6-12(11)18(19)20/h5-6,16H,7-8H2,1-4H3
InChIKeyBQAVZWDQQWQXLU-UHFFFAOYSA-N
MW395.22 g/mol
LogP3.34
Rot. Bonds6

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

N'-(5-fluoro-4-iodo-2-nitrophenyl)-N,N,2,2-tetramethylpropane-1,3-diamine (PubChem CID 66101407) has the molecular formula C13H19FIN3O2 and a molecular weight of 395.22 g/mol. Its IUPAC name is N'-(5-fluoro-4-iodo-2-nitrophenyl)-N,N,2,2-tetramethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(5-fluoro-4-iodo-2-nitrophenyl)-N,N,2,2-tetramethylpropane-1,3-diamine
PubChem CID66101407
Molecular FormulaC13H19FIN3O2
Molecular Weight395.22 g/mol
Exact Mass395.05
IUPAC NameN'-(5-fluoro-4-iodo-2-nitrophenyl)-N,N,2,2-tetramethylpropane-1,3-diamine
SMILESCN(C)CC(C)(C)CNc1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19FIN3O2/c1-13(2,8-17(3)4)7-16-11-5-9(14)10(15)6-12(11)18(19)20/h5-6,16H,7-8H2,1-4H3
InChIKeyBQAVZWDQQWQXLU-UHFFFAOYSA-N
XLogP3.34
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.22
LogP ≤ 53.34
H-Bond Donors ≤ 51
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

1-(5-fluoro-4-iodo-2-nitroanilino)-2-methylpropan-2-ol
CID 66101833
2-ethyl-2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butan-1-ol
CID 106254727
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
5-fluoro-4-iodo-N-methyl-2-nitroaniline
CID 66100620
N'-(3-fluoro-2-nitrophenyl)-N,N,2,2-tetramethylpropane-1,3-diamine
CID 60790330
1-N-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,2-diamine
CID 66100865
5-fluoro-N-hexyl-4-iodo-2-nitroaniline
CID 66101044
5-fluoro-4-iodo-N-(4-methylpentyl)-2-nitroaniline
CID 66101220
N-ethyl-N'-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,3-diamine
CID 66100467
3-(4-bromo-5-fluoro-2-nitroanilino)-2,2-dimethylpropan-1-ol
CID 113294087
5-fluoro-4-iodo-N-(5-methylhexyl)-2-nitroaniline
CID 115326179

Frequently Asked Questions

What is the IUPAC name of N'-(5-fluoro-4-iodo-2-nitrophenyl)-N,N,2,2-tetramethylpropane-1,3-diamine?
The IUPAC name of N'-(5-fluoro-4-iodo-2-nitrophenyl)-N,N,2,2-tetramethylpropane-1,3-diamine (CID 66101407) is N'-(5-fluoro-4-iodo-2-nitrophenyl)-N,N,2,2-tetramethylpropane-1,3-diamine.
What is the SMILES notation for N'-(5-fluoro-4-iodo-2-nitrophenyl)-N,N,2,2-tetramethylpropane-1,3-diamine?
The canonical SMILES for N'-(5-fluoro-4-iodo-2-nitrophenyl)-N,N,2,2-tetramethylpropane-1,3-diamine is CN(C)CC(C)(C)CNc1cc(F)c(I)cc1[N+](=O)[O-].
What is the InChIKey of N'-(5-fluoro-4-iodo-2-nitrophenyl)-N,N,2,2-tetramethylpropane-1,3-diamine?
The InChIKey is BQAVZWDQQWQXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FIN3O2/c1-13(2,8-17(3)4)7-16-11-5-9(14)10(15)6-12(11)18(19)20/h5-6,16H,7-8H2,1-4H3.
What are the key properties of N'-(5-fluoro-4-iodo-2-nitrophenyl)-N,N,2,2-tetramethylpropane-1,3-diamine?
N'-(5-fluoro-4-iodo-2-nitrophenyl)-N,N,2,2-tetramethylpropane-1,3-diamine has a molecular weight of 395.22 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-fluoro-4-iodo-2-nitrophenyl)-N,N,2,2-tetramethylpropane-1,3-diamine is sourced from PubChem (CID 66101407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).