4,5-dimethoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline

C11H13F3N2O4S — CID 102809312

IUPAC4,5-dimethoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
SMILESCOc1cc(NCCSC(F)(F)F)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C11H13F3N2O4S/c1-19-9-5-7(15-3-4-21-11(12,13)14)8(16(17)18)6-10(9)20-2/h5-6,15H,3-4H2,1-2H3
InChIKeyZXOAFEKUSQPSAB-UHFFFAOYSA-N
MW326.30 g/mol
LogP3.28
Rot. Bonds7

About 4,5-dimethoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline

4,5-dimethoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline (PubChem CID 102809312) has the molecular formula C11H13F3N2O4S and a molecular weight of 326.30 g/mol. Its IUPAC name is 4,5-dimethoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline.

Molecular Properties

Compound Name4,5-dimethoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
PubChem CID102809312
Molecular FormulaC11H13F3N2O4S
Molecular Weight326.30 g/mol
Exact Mass326.05
IUPAC Name4,5-dimethoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
SMILESCOc1cc(NCCSC(F)(F)F)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C11H13F3N2O4S/c1-19-9-5-7(15-3-4-21-11(12,13)14)8(16(17)18)6-10(9)20-2/h5-6,15H,3-4H2,1-2H3
InChIKeyZXOAFEKUSQPSAB-UHFFFAOYSA-N
XLogP3.28
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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

4,5-dichloro-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
CID 106430921
4,5-dimethoxy-2-nitro-N-propylaniline
CID 83008389
3-methoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
CID 102809331
4,5-dimethoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 83008459
1-(4,5-dimethoxy-2-nitroanilino)-2-methylpropan-2-ol
CID 83008395
5-(4,5-dimethoxy-2-nitroanilino)pentan-1-ol
CID 107302435
4-(4,5-dimethoxy-2-nitroanilino)butanamide
CID 83008392
2-(4,5-dimethoxy-2-nitroanilino)ethylurea
CID 83113274
4,5-dimethoxy-2-nitro-N-(3-propoxypropyl)aniline
CID 83005885
4-methyl-3-nitro-5-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid
CID 106429648
N-(2-ethoxy-2-methylpropyl)-4,5-dimethoxy-2-nitroaniline
CID 114942777
1-[2-(4,5-dimethoxy-2-nitroanilino)ethylamino]propan-2-ol
CID 104594213

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline?
The IUPAC name of 4,5-dimethoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline (CID 102809312) is 4,5-dimethoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline.
What is the SMILES notation for 4,5-dimethoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline?
The canonical SMILES for 4,5-dimethoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline is COc1cc(NCCSC(F)(F)F)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline?
The InChIKey is ZXOAFEKUSQPSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O4S/c1-19-9-5-7(15-3-4-21-11(12,13)14)8(16(17)18)6-10(9)20-2/h5-6,15H,3-4H2,1-2H3.
What are the key properties of 4,5-dimethoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline?
4,5-dimethoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline has a molecular weight of 326.30 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline is sourced from PubChem (CID 102809312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).