N-[(4-aminophenyl)-cyclopropyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide

C11H11F3N2O2S — CID 87171875

IUPACN-[(4-aminophenyl)-cyclopropyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
SMILESNc1ccc([S@@](=O)(=NC(=O)C(F)(F)F)C2CC2)cc1
InChIInChI=1S/C11H11F3N2O2S/c12-11(13,14)10(17)16-19(18,9-5-6-9)8-3-1-7(15)2-4-8/h1-4,9H,5-6,15H2/t19-/m0/s1
InChIKeyGBBKUOJBAQLKJO-IBGZPJMESA-N
MW292.28 g/mol
LogP2.35
Rot. Bonds2

About N-[(4-aminophenyl)-cyclopropyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide

N-[(4-aminophenyl)-cyclopropyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide (PubChem CID 87171875) has the molecular formula C11H11F3N2O2S and a molecular weight of 292.28 g/mol. Its IUPAC name is N-[(4-aminophenyl)-cyclopropyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(4-aminophenyl)-cyclopropyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
PubChem CID87171875
Molecular FormulaC11H11F3N2O2S
Molecular Weight292.28 g/mol
Exact Mass292.05
IUPAC NameN-[(4-aminophenyl)-cyclopropyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
SMILESNc1ccc([S@@](=O)(=NC(=O)C(F)(F)F)C2CC2)cc1
InChIInChI=1S/C11H11F3N2O2S/c12-11(13,14)10(17)16-19(18,9-5-6-9)8-3-1-7(15)2-4-8/h1-4,9H,5-6,15H2/t19-/m0/s1
InChIKeyGBBKUOJBAQLKJO-IBGZPJMESA-N
XLogP2.35
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)-cyclopropyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(4-aminophenyl)-cyclopropyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide (CID 87171875) is N-[(4-aminophenyl)-cyclopropyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(4-aminophenyl)-cyclopropyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(4-aminophenyl)-cyclopropyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide is Nc1ccc([S@@](=O)(=NC(=O)C(F)(F)F)C2CC2)cc1.
What is the InChIKey of N-[(4-aminophenyl)-cyclopropyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?
The InChIKey is GBBKUOJBAQLKJO-IBGZPJMESA-N. The full InChI is InChI=1S/C11H11F3N2O2S/c12-11(13,14)10(17)16-19(18,9-5-6-9)8-3-1-7(15)2-4-8/h1-4,9H,5-6,15H2/t19-/m0/s1.
What are the key properties of N-[(4-aminophenyl)-cyclopropyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?
N-[(4-aminophenyl)-cyclopropyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide has a molecular weight of 292.28 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)-cyclopropyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87171875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).