4-(2-methoxyethylamino)-5-nitro-7-(trifluoromethyl)-1,3-benzodithiol-2-one

C11H9F3N2O4S2 — CID 20571867

IUPAC4-(2-methoxyethylamino)-5-nitro-7-(trifluoromethyl)-1,3-benzodithiol-2-one
SMILESCOCCNc1c([N+](=O)[O-])cc(C(F)(F)F)c2sc(=O)sc12
InChIInChI=1S/C11H9F3N2O4S2/c1-20-3-2-15-7-6(16(18)19)4-5(11(12,13)14)8-9(7)22-10(17)21-8/h4,15H,2-3H2,1H3
InChIKeyADZICSPYHQIASV-UHFFFAOYSA-N
MW354.33 g/mol
LogP3.31
Rot. Bonds5

About 4-(2-methoxyethylamino)-5-nitro-7-(trifluoromethyl)-1,3-benzodithiol-2-one

4-(2-methoxyethylamino)-5-nitro-7-(trifluoromethyl)-1,3-benzodithiol-2-one (PubChem CID 20571867) has the molecular formula C11H9F3N2O4S2 and a molecular weight of 354.33 g/mol. Its IUPAC name is 4-(2-methoxyethylamino)-5-nitro-7-(trifluoromethyl)-1,3-benzodithiol-2-one.

Molecular Properties

Compound Name4-(2-methoxyethylamino)-5-nitro-7-(trifluoromethyl)-1,3-benzodithiol-2-one
PubChem CID20571867
Molecular FormulaC11H9F3N2O4S2
Molecular Weight354.33 g/mol
Exact Mass354.00
IUPAC Name4-(2-methoxyethylamino)-5-nitro-7-(trifluoromethyl)-1,3-benzodithiol-2-one
SMILESCOCCNc1c([N+](=O)[O-])cc(C(F)(F)F)c2sc(=O)sc12
InChIInChI=1S/C11H9F3N2O4S2/c1-20-3-2-15-7-6(16(18)19)4-5(11(12,13)14)8-9(7)22-10(17)21-8/h4,15H,2-3H2,1H3
InChIKeyADZICSPYHQIASV-UHFFFAOYSA-N
XLogP3.31
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-chloro-N-(3-methoxypropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 20571869
4-(2-methoxyethylamino)-3,5-dinitrobenzoyl chloride
CID 132593762
N-(3-methoxypropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 43386208
2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
CID 16379
2,6-dichloro-N-(2-methoxyethyl)-4-nitroaniline
CID 104916965
4,5-dimethoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 83008459
3-methoxy-2,6-dinitro-N-propan-2-yl-4-(trifluoromethyl)aniline
CID 154202505
4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
4-chloro-N-(2-methoxyethyl)-2-nitroaniline
CID 28542742
4-N,4-N-diethyl-1-N-(2-methoxyethyl)-2-nitrobenzene-1,4-diamine
CID 90811507
5-methyl-4-nitro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide
CID 46587109
N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitro-3-(trifluoromethyl)aniline
CID 115698626

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethylamino)-5-nitro-7-(trifluoromethyl)-1,3-benzodithiol-2-one?
The IUPAC name of 4-(2-methoxyethylamino)-5-nitro-7-(trifluoromethyl)-1,3-benzodithiol-2-one (CID 20571867) is 4-(2-methoxyethylamino)-5-nitro-7-(trifluoromethyl)-1,3-benzodithiol-2-one.
What is the SMILES notation for 4-(2-methoxyethylamino)-5-nitro-7-(trifluoromethyl)-1,3-benzodithiol-2-one?
The canonical SMILES for 4-(2-methoxyethylamino)-5-nitro-7-(trifluoromethyl)-1,3-benzodithiol-2-one is COCCNc1c([N+](=O)[O-])cc(C(F)(F)F)c2sc(=O)sc12.
What is the InChIKey of 4-(2-methoxyethylamino)-5-nitro-7-(trifluoromethyl)-1,3-benzodithiol-2-one?
The InChIKey is ADZICSPYHQIASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O4S2/c1-20-3-2-15-7-6(16(18)19)4-5(11(12,13)14)8-9(7)22-10(17)21-8/h4,15H,2-3H2,1H3.
What are the key properties of 4-(2-methoxyethylamino)-5-nitro-7-(trifluoromethyl)-1,3-benzodithiol-2-one?
4-(2-methoxyethylamino)-5-nitro-7-(trifluoromethyl)-1,3-benzodithiol-2-one has a molecular weight of 354.33 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethylamino)-5-nitro-7-(trifluoromethyl)-1,3-benzodithiol-2-one is sourced from PubChem (CID 20571867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).