5-fluoro-4-iodo-2-nitro-N-(2-thiomorpholin-4-ylethyl)aniline

C12H15FIN3O2S — CID 106326043

IUPAC5-fluoro-4-iodo-2-nitro-N-(2-thiomorpholin-4-ylethyl)aniline
SMILESO=[N+]([O-])c1cc(I)c(F)cc1NCCN1CCSCC1
InChIInChI=1S/C12H15FIN3O2S/c13-9-7-11(12(17(18)19)8-10(9)14)15-1-2-16-3-5-20-6-4-16/h7-8,15H,1-6H2
InChIKeyWQDZNMMBVMFNGQ-UHFFFAOYSA-N
MW411.24 g/mol
LogP2.80
Rot. Bonds5

About 5-fluoro-4-iodo-2-nitro-N-(2-thiomorpholin-4-ylethyl)aniline

5-fluoro-4-iodo-2-nitro-N-(2-thiomorpholin-4-ylethyl)aniline (PubChem CID 106326043) has the molecular formula C12H15FIN3O2S and a molecular weight of 411.24 g/mol. Its IUPAC name is 5-fluoro-4-iodo-2-nitro-N-(2-thiomorpholin-4-ylethyl)aniline.

Molecular Properties

Compound Name5-fluoro-4-iodo-2-nitro-N-(2-thiomorpholin-4-ylethyl)aniline
PubChem CID106326043
Molecular FormulaC12H15FIN3O2S
Molecular Weight411.24 g/mol
Exact Mass410.99
IUPAC Name5-fluoro-4-iodo-2-nitro-N-(2-thiomorpholin-4-ylethyl)aniline
SMILESO=[N+]([O-])c1cc(I)c(F)cc1NCCN1CCSCC1
InChIInChI=1S/C12H15FIN3O2S/c13-9-7-11(12(17(18)19)8-10(9)14)15-1-2-16-3-5-20-6-4-16/h7-8,15H,1-6H2
InChIKeyWQDZNMMBVMFNGQ-UHFFFAOYSA-N
XLogP2.80
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.24
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
2-iodo-4-nitro-N-(2-thiomorpholin-4-ylethyl)aniline
CID 106326044
4-chloro-5-fluoro-2-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 66077199
4-methyl-3-nitro-N-(2-thiomorpholin-4-ylethyl)aniline
CID 106326087
1-(5-fluoro-4-iodo-2-nitroanilino)-2-methylpropan-2-ol
CID 66101833
N-[(3-fluoro-4-nitrophenyl)methyl]-2-thiomorpholin-4-ylethanamine
CID 106325523
5-fluoro-N-hexyl-4-iodo-2-nitroaniline
CID 66101044
3-nitro-N-(2-thiomorpholin-4-ylethyl)pyridin-4-amine
CID 113234717
N',N'-diethyl-N-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66101013
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
5-fluoro-4-iodo-N-(5-methylhexyl)-2-nitroaniline
CID 115326179

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-iodo-2-nitro-N-(2-thiomorpholin-4-ylethyl)aniline?
The IUPAC name of 5-fluoro-4-iodo-2-nitro-N-(2-thiomorpholin-4-ylethyl)aniline (CID 106326043) is 5-fluoro-4-iodo-2-nitro-N-(2-thiomorpholin-4-ylethyl)aniline.
What is the SMILES notation for 5-fluoro-4-iodo-2-nitro-N-(2-thiomorpholin-4-ylethyl)aniline?
The canonical SMILES for 5-fluoro-4-iodo-2-nitro-N-(2-thiomorpholin-4-ylethyl)aniline is O=[N+]([O-])c1cc(I)c(F)cc1NCCN1CCSCC1.
What is the InChIKey of 5-fluoro-4-iodo-2-nitro-N-(2-thiomorpholin-4-ylethyl)aniline?
The InChIKey is WQDZNMMBVMFNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FIN3O2S/c13-9-7-11(12(17(18)19)8-10(9)14)15-1-2-16-3-5-20-6-4-16/h7-8,15H,1-6H2.
What are the key properties of 5-fluoro-4-iodo-2-nitro-N-(2-thiomorpholin-4-ylethyl)aniline?
5-fluoro-4-iodo-2-nitro-N-(2-thiomorpholin-4-ylethyl)aniline has a molecular weight of 411.24 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-iodo-2-nitro-N-(2-thiomorpholin-4-ylethyl)aniline is sourced from PubChem (CID 106326043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).