4-fluoro-N-[3-(trifluoromethyl)piperidine-1-carbothioyl]benzamide

C14H14F4N2OS — CID 3110067

IUPAC4-fluoro-N-[3-(trifluoromethyl)piperidine-1-carbothioyl]benzamide
SMILESO=C(NC(=S)N1CCCC(C(F)(F)F)C1)c1ccc(F)cc1
InChIInChI=1S/C14H14F4N2OS/c15-11-5-3-9(4-6-11)12(21)19-13(22)20-7-1-2-10(8-20)14(16,17)18/h3-6,10H,1-2,7-8H2,(H,19,21,22)
InChIKeyONCZANNOYOEJAZ-UHFFFAOYSA-N
MW334.34 g/mol
LogP3.11
Rot. Bonds1

About 4-fluoro-N-[3-(trifluoromethyl)piperidine-1-carbothioyl]benzamide

4-fluoro-N-[3-(trifluoromethyl)piperidine-1-carbothioyl]benzamide (PubChem CID 3110067) has the molecular formula C14H14F4N2OS and a molecular weight of 334.34 g/mol. Its IUPAC name is 4-fluoro-N-[3-(trifluoromethyl)piperidine-1-carbothioyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-(trifluoromethyl)piperidine-1-carbothioyl]benzamide
PubChem CID3110067
Molecular FormulaC14H14F4N2OS
Molecular Weight334.34 g/mol
Exact Mass334.08
IUPAC Name4-fluoro-N-[3-(trifluoromethyl)piperidine-1-carbothioyl]benzamide
SMILESO=C(NC(=S)N1CCCC(C(F)(F)F)C1)c1ccc(F)cc1
InChIInChI=1S/C14H14F4N2OS/c15-11-5-3-9(4-6-11)12(21)19-13(22)20-7-1-2-10(8-20)14(16,17)18/h3-6,10H,1-2,7-8H2,(H,19,21,22)
InChIKeyONCZANNOYOEJAZ-UHFFFAOYSA-N
XLogP3.11
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-fluoro-N-[3-(trifluoromethyl)piperidine-1-carbothioyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-(trifluoromethyl)piperidine-1-carbothioyl]benzamide?
The IUPAC name of 4-fluoro-N-[3-(trifluoromethyl)piperidine-1-carbothioyl]benzamide (CID 3110067) is 4-fluoro-N-[3-(trifluoromethyl)piperidine-1-carbothioyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-(trifluoromethyl)piperidine-1-carbothioyl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-(trifluoromethyl)piperidine-1-carbothioyl]benzamide is O=C(NC(=S)N1CCCC(C(F)(F)F)C1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[3-(trifluoromethyl)piperidine-1-carbothioyl]benzamide?
The InChIKey is ONCZANNOYOEJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F4N2OS/c15-11-5-3-9(4-6-11)12(21)19-13(22)20-7-1-2-10(8-20)14(16,17)18/h3-6,10H,1-2,7-8H2,(H,19,21,22).
What are the key properties of 4-fluoro-N-[3-(trifluoromethyl)piperidine-1-carbothioyl]benzamide?
4-fluoro-N-[3-(trifluoromethyl)piperidine-1-carbothioyl]benzamide has a molecular weight of 334.34 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-(trifluoromethyl)piperidine-1-carbothioyl]benzamide is sourced from PubChem (CID 3110067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).