2,2,3,3,3-pentafluoro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide

C8H9F5N4O — CID 114038228

IUPAC2,2,3,3,3-pentafluoro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
SMILESCn1cnc(CCNC(=O)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C8H9F5N4O/c1-17-4-15-5(16-17)2-3-14-6(18)7(9,10)8(11,12)13/h4H,2-3H2,1H3,(H,14,18)
InChIKeyNPIFSTNABVEOAE-UHFFFAOYSA-N
MW272.18 g/mol
LogP0.67
Rot. Bonds4

About 2,2,3,3,3-pentafluoro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide

2,2,3,3,3-pentafluoro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide (PubChem CID 114038228) has the molecular formula C8H9F5N4O and a molecular weight of 272.18 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
PubChem CID114038228
Molecular FormulaC8H9F5N4O
Molecular Weight272.18 g/mol
Exact Mass272.07
IUPAC Name2,2,3,3,3-pentafluoro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
SMILESCn1cnc(CCNC(=O)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C8H9F5N4O/c1-17-4-15-5(16-17)2-3-14-6(18)7(9,10)8(11,12)13/h4H,2-3H2,1H3,(H,14,18)
InChIKeyNPIFSTNABVEOAE-UHFFFAOYSA-N
XLogP0.67
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2,3,3,3-pentafluoro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide 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 2,2,3,3,3-pentafluoro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide?
The IUPAC name of 2,2,3,3,3-pentafluoro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide (CID 114038228) is 2,2,3,3,3-pentafluoro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide.
What is the SMILES notation for 2,2,3,3,3-pentafluoro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide?
The canonical SMILES for 2,2,3,3,3-pentafluoro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide is Cn1cnc(CCNC(=O)C(F)(F)C(F)(F)F)n1.
What is the InChIKey of 2,2,3,3,3-pentafluoro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide?
The InChIKey is NPIFSTNABVEOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F5N4O/c1-17-4-15-5(16-17)2-3-14-6(18)7(9,10)8(11,12)13/h4H,2-3H2,1H3,(H,14,18).
What are the key properties of 2,2,3,3,3-pentafluoro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide?
2,2,3,3,3-pentafluoro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide has a molecular weight of 272.18 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide is sourced from PubChem (CID 114038228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).