N-[3-(2-cyanophenyl)sulfanylpropyl]-2,2,2-trifluoroacetamide

C12H11F3N2OS — CID 71914381

IUPACN-[3-(2-cyanophenyl)sulfanylpropyl]-2,2,2-trifluoroacetamide
SMILESN#Cc1ccccc1SCCCNC(=O)C(F)(F)F
InChIInChI=1S/C12H11F3N2OS/c13-12(14,15)11(18)17-6-3-7-19-10-5-2-1-4-9(10)8-16/h1-2,4-5H,3,6-7H2,(H,17,18)
InChIKeyCSEMYHFDYZUEAP-UHFFFAOYSA-N
MW288.29 g/mol
LogP2.72
Rot. Bonds5

About N-[3-(2-cyanophenyl)sulfanylpropyl]-2,2,2-trifluoroacetamide

N-[3-(2-cyanophenyl)sulfanylpropyl]-2,2,2-trifluoroacetamide (PubChem CID 71914381) has the molecular formula C12H11F3N2OS and a molecular weight of 288.29 g/mol. Its IUPAC name is N-[3-(2-cyanophenyl)sulfanylpropyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-(2-cyanophenyl)sulfanylpropyl]-2,2,2-trifluoroacetamide
PubChem CID71914381
Molecular FormulaC12H11F3N2OS
Molecular Weight288.29 g/mol
Exact Mass288.05
IUPAC NameN-[3-(2-cyanophenyl)sulfanylpropyl]-2,2,2-trifluoroacetamide
SMILESN#Cc1ccccc1SCCCNC(=O)C(F)(F)F
InChIInChI=1S/C12H11F3N2OS/c13-12(14,15)11(18)17-6-3-7-19-10-5-2-1-4-9(10)8-16/h1-2,4-5H,3,6-7H2,(H,17,18)
InChIKeyCSEMYHFDYZUEAP-UHFFFAOYSA-N
XLogP2.72
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-cyanophenyl)sulfanylpropyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-(2-cyanophenyl)sulfanylpropyl]-2,2,2-trifluoroacetamide (CID 71914381) is N-[3-(2-cyanophenyl)sulfanylpropyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-(2-cyanophenyl)sulfanylpropyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-(2-cyanophenyl)sulfanylpropyl]-2,2,2-trifluoroacetamide is N#Cc1ccccc1SCCCNC(=O)C(F)(F)F.
What is the InChIKey of N-[3-(2-cyanophenyl)sulfanylpropyl]-2,2,2-trifluoroacetamide?
The InChIKey is CSEMYHFDYZUEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2OS/c13-12(14,15)11(18)17-6-3-7-19-10-5-2-1-4-9(10)8-16/h1-2,4-5H,3,6-7H2,(H,17,18).
What are the key properties of N-[3-(2-cyanophenyl)sulfanylpropyl]-2,2,2-trifluoroacetamide?
N-[3-(2-cyanophenyl)sulfanylpropyl]-2,2,2-trifluoroacetamide has a molecular weight of 288.29 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-cyanophenyl)sulfanylpropyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 71914381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).