2,4-dimethoxy-N-(trifluoromethyl)-N-(trifluoromethylsulfanyl)aniline

C10H9F6NO2S — CID 177414882

IUPAC2,4-dimethoxy-N-(trifluoromethyl)-N-(trifluoromethylsulfanyl)aniline
SMILESCOc1ccc(N(SC(F)(F)F)C(F)(F)F)c(OC)c1
InChIInChI=1S/C10H9F6NO2S/c1-18-6-3-4-7(8(5-6)19-2)17(9(11,12)13)20-10(14,15)16/h3-5H,1-2H3
InChIKeyMFYILEFKKVVMDT-UHFFFAOYSA-N
MW321.24 g/mol
LogP4.20
Rot. Bonds4

About 2,4-dimethoxy-N-(trifluoromethyl)-N-(trifluoromethylsulfanyl)aniline

2,4-dimethoxy-N-(trifluoromethyl)-N-(trifluoromethylsulfanyl)aniline (PubChem CID 177414882) has the molecular formula C10H9F6NO2S and a molecular weight of 321.24 g/mol. Its IUPAC name is 2,4-dimethoxy-N-(trifluoromethyl)-N-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound Name2,4-dimethoxy-N-(trifluoromethyl)-N-(trifluoromethylsulfanyl)aniline
PubChem CID177414882
Molecular FormulaC10H9F6NO2S
Molecular Weight321.24 g/mol
Exact Mass321.03
IUPAC Name2,4-dimethoxy-N-(trifluoromethyl)-N-(trifluoromethylsulfanyl)aniline
SMILESCOc1ccc(N(SC(F)(F)F)C(F)(F)F)c(OC)c1
InChIInChI=1S/C10H9F6NO2S/c1-18-6-3-4-7(8(5-6)19-2)17(9(11,12)13)20-10(14,15)16/h3-5H,1-2H3
InChIKeyMFYILEFKKVVMDT-UHFFFAOYSA-N
XLogP4.20
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-N-(trifluoromethyl)-N-(trifluoromethylsulfanyl)aniline?
The IUPAC name of 2,4-dimethoxy-N-(trifluoromethyl)-N-(trifluoromethylsulfanyl)aniline (CID 177414882) is 2,4-dimethoxy-N-(trifluoromethyl)-N-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for 2,4-dimethoxy-N-(trifluoromethyl)-N-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for 2,4-dimethoxy-N-(trifluoromethyl)-N-(trifluoromethylsulfanyl)aniline is COc1ccc(N(SC(F)(F)F)C(F)(F)F)c(OC)c1.
What is the InChIKey of 2,4-dimethoxy-N-(trifluoromethyl)-N-(trifluoromethylsulfanyl)aniline?
The InChIKey is MFYILEFKKVVMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F6NO2S/c1-18-6-3-4-7(8(5-6)19-2)17(9(11,12)13)20-10(14,15)16/h3-5H,1-2H3.
What are the key properties of 2,4-dimethoxy-N-(trifluoromethyl)-N-(trifluoromethylsulfanyl)aniline?
2,4-dimethoxy-N-(trifluoromethyl)-N-(trifluoromethylsulfanyl)aniline has a molecular weight of 321.24 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-N-(trifluoromethyl)-N-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 177414882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).