1-(dimethylamino)ethylsulfanyl 2-[2-(trifluoromethyl)anilino]benzoate

C18H19F3N2O2S — CID 174989344

IUPAC1-(dimethylamino)ethylsulfanyl 2-[2-(trifluoromethyl)anilino]benzoate
SMILESCC(SOC(=O)c1ccccc1Nc1ccccc1C(F)(F)F)N(C)C
InChIInChI=1S/C18H19F3N2O2S/c1-12(23(2)3)26-25-17(24)13-8-4-6-10-15(13)22-16-11-7-5-9-14(16)18(19,20)21/h4-12,22H,1-3H3
InChIKeyYBJGRVSNOPWHMR-UHFFFAOYSA-N
MW384.42 g/mol
LogP5.16
Rot. Bonds6

About 1-(dimethylamino)ethylsulfanyl 2-[2-(trifluoromethyl)anilino]benzoate

1-(dimethylamino)ethylsulfanyl 2-[2-(trifluoromethyl)anilino]benzoate (PubChem CID 174989344) has the molecular formula C18H19F3N2O2S and a molecular weight of 384.42 g/mol. Its IUPAC name is 1-(dimethylamino)ethylsulfanyl 2-[2-(trifluoromethyl)anilino]benzoate.

Molecular Properties

Compound Name1-(dimethylamino)ethylsulfanyl 2-[2-(trifluoromethyl)anilino]benzoate
PubChem CID174989344
Molecular FormulaC18H19F3N2O2S
Molecular Weight384.42 g/mol
Exact Mass384.11
IUPAC Name1-(dimethylamino)ethylsulfanyl 2-[2-(trifluoromethyl)anilino]benzoate
SMILESCC(SOC(=O)c1ccccc1Nc1ccccc1C(F)(F)F)N(C)C
InChIInChI=1S/C18H19F3N2O2S/c1-12(23(2)3)26-25-17(24)13-8-4-6-10-15(13)22-16-11-7-5-9-14(16)18(19,20)21/h4-12,22H,1-3H3
InChIKeyYBJGRVSNOPWHMR-UHFFFAOYSA-N
XLogP5.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.42
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-(trifluoromethyl)anilino]propanoate
CID 55031551
methyl 2-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoate
CID 112905463
S-[2-(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate
CID 14795411
2-N,2-N-dimethyl-1-N-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 155291177
2-methoxy-N-[2-(trifluoromethyl)phenyl]propanamide
CID 113225450
methyl 2-(trifluoromethyl)benzoate
CID 2775578
N-[6-[2-(trifluoromethyl)anilino]pyridazin-3-yl]acetamide
CID 113048912
methyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 108785392
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-methylbenzoate
CID 4108022
2-N,2-N-dimethyl-1-N-[2-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 62315286
[2-(trifluoromethyl)anilino]urea
CID 141255172
2-[2-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 62314732

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)ethylsulfanyl 2-[2-(trifluoromethyl)anilino]benzoate?
The IUPAC name of 1-(dimethylamino)ethylsulfanyl 2-[2-(trifluoromethyl)anilino]benzoate (CID 174989344) is 1-(dimethylamino)ethylsulfanyl 2-[2-(trifluoromethyl)anilino]benzoate.
What is the SMILES notation for 1-(dimethylamino)ethylsulfanyl 2-[2-(trifluoromethyl)anilino]benzoate?
The canonical SMILES for 1-(dimethylamino)ethylsulfanyl 2-[2-(trifluoromethyl)anilino]benzoate is CC(SOC(=O)c1ccccc1Nc1ccccc1C(F)(F)F)N(C)C.
What is the InChIKey of 1-(dimethylamino)ethylsulfanyl 2-[2-(trifluoromethyl)anilino]benzoate?
The InChIKey is YBJGRVSNOPWHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O2S/c1-12(23(2)3)26-25-17(24)13-8-4-6-10-15(13)22-16-11-7-5-9-14(16)18(19,20)21/h4-12,22H,1-3H3.
What are the key properties of 1-(dimethylamino)ethylsulfanyl 2-[2-(trifluoromethyl)anilino]benzoate?
1-(dimethylamino)ethylsulfanyl 2-[2-(trifluoromethyl)anilino]benzoate has a molecular weight of 384.42 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)ethylsulfanyl 2-[2-(trifluoromethyl)anilino]benzoate is sourced from PubChem (CID 174989344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).