N',N'-diethyl-N-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine

C12H17FIN3O2 — CID 66101013

IUPACN',N'-diethyl-N-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine
SMILESCCN(CC)CCNc1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17FIN3O2/c1-3-16(4-2)6-5-15-11-7-9(13)10(14)8-12(11)17(18)19/h7-8,15H,3-6H2,1-2H3
InChIKeyNFKWRENGUARYPX-UHFFFAOYSA-N
MW381.19 g/mol
LogP3.09
Rot. Bonds7

About N',N'-diethyl-N-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine

N',N'-diethyl-N-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine (PubChem CID 66101013) has the molecular formula C12H17FIN3O2 and a molecular weight of 381.19 g/mol. Its IUPAC name is N',N'-diethyl-N-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine
PubChem CID66101013
Molecular FormulaC12H17FIN3O2
Molecular Weight381.19 g/mol
Exact Mass381.03
IUPAC NameN',N'-diethyl-N-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine
SMILESCCN(CC)CCNc1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17FIN3O2/c1-3-16(4-2)6-5-15-11-7-9(13)10(14)8-12(11)17(18)19/h7-8,15H,3-6H2,1-2H3
InChIKeyNFKWRENGUARYPX-UHFFFAOYSA-N
XLogP3.09
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.19
LogP ≤ 53.09
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

N'-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66086750
5-fluoro-N-hexyl-4-iodo-2-nitroaniline
CID 66101044
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
5-fluoro-4-iodo-N-(5-methylhexyl)-2-nitroaniline
CID 115326179
N',N'-diethyl-N-(4-fluoro-5-methyl-2-nitrophenyl)propane-1,3-diamine
CID 103591456
1-(5-fluoro-4-iodo-2-nitroanilino)-2-methylpropan-2-ol
CID 66101833
5-fluoro-4-iodo-N-methyl-2-nitroaniline
CID 66100620
1-N-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,2-diamine
CID 66100865
N'-(5-fluoro-4-iodo-2-nitrophenyl)-N,N,2,2-tetramethylpropane-1,3-diamine
CID 66101407
1-(5-fluoro-4-iodo-2-nitroanilino)pentan-2-ol
CID 113495879
2-ethyl-2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butan-1-ol
CID 106254727

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of N',N'-diethyl-N-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine (CID 66101013) is N',N'-diethyl-N-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for N',N'-diethyl-N-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for N',N'-diethyl-N-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine is CCN(CC)CCNc1cc(F)c(I)cc1[N+](=O)[O-].
What is the InChIKey of N',N'-diethyl-N-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine?
The InChIKey is NFKWRENGUARYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FIN3O2/c1-3-16(4-2)6-5-15-11-7-9(13)10(14)8-12(11)17(18)19/h7-8,15H,3-6H2,1-2H3.
What are the key properties of N',N'-diethyl-N-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine?
N',N'-diethyl-N-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine has a molecular weight of 381.19 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 66101013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).