2-amino-3,3,3-trifluoro-2-methyl-N-(2-prop-2-ynylsulfanylethyl)propanamide

C9H13F3N2OS — CID 106427653

IUPAC2-amino-3,3,3-trifluoro-2-methyl-N-(2-prop-2-ynylsulfanylethyl)propanamide
SMILESC#CCSCCNC(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C9H13F3N2OS/c1-3-5-16-6-4-14-7(15)8(2,13)9(10,11)12/h1H,4-6,13H2,2H3,(H,14,15)
InChIKeyXGXAUZMPWLBVGG-UHFFFAOYSA-N
MW254.28 g/mol
LogP0.75
Rot. Bonds5

About 2-amino-3,3,3-trifluoro-2-methyl-N-(2-prop-2-ynylsulfanylethyl)propanamide

2-amino-3,3,3-trifluoro-2-methyl-N-(2-prop-2-ynylsulfanylethyl)propanamide (PubChem CID 106427653) has the molecular formula C9H13F3N2OS and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-amino-3,3,3-trifluoro-2-methyl-N-(2-prop-2-ynylsulfanylethyl)propanamide.

Molecular Properties

Compound Name2-amino-3,3,3-trifluoro-2-methyl-N-(2-prop-2-ynylsulfanylethyl)propanamide
PubChem CID106427653
Molecular FormulaC9H13F3N2OS
Molecular Weight254.28 g/mol
Exact Mass254.07
IUPAC Name2-amino-3,3,3-trifluoro-2-methyl-N-(2-prop-2-ynylsulfanylethyl)propanamide
SMILESC#CCSCCNC(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C9H13F3N2OS/c1-3-5-16-6-4-14-7(15)8(2,13)9(10,11)12/h1H,4-6,13H2,2H3,(H,14,15)
InChIKeyXGXAUZMPWLBVGG-UHFFFAOYSA-N
XLogP0.75
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-3,3,3-trifluoro-2-methyl-N-(2-prop-2-ynylsulfanylethyl)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-amino-3,3,3-trifluoro-2-methyl-N-(2-prop-2-ynylsulfanylethyl)propanamide?
The IUPAC name of 2-amino-3,3,3-trifluoro-2-methyl-N-(2-prop-2-ynylsulfanylethyl)propanamide (CID 106427653) is 2-amino-3,3,3-trifluoro-2-methyl-N-(2-prop-2-ynylsulfanylethyl)propanamide.
What is the SMILES notation for 2-amino-3,3,3-trifluoro-2-methyl-N-(2-prop-2-ynylsulfanylethyl)propanamide?
The canonical SMILES for 2-amino-3,3,3-trifluoro-2-methyl-N-(2-prop-2-ynylsulfanylethyl)propanamide is C#CCSCCNC(=O)C(C)(N)C(F)(F)F.
What is the InChIKey of 2-amino-3,3,3-trifluoro-2-methyl-N-(2-prop-2-ynylsulfanylethyl)propanamide?
The InChIKey is XGXAUZMPWLBVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2OS/c1-3-5-16-6-4-14-7(15)8(2,13)9(10,11)12/h1H,4-6,13H2,2H3,(H,14,15).
What are the key properties of 2-amino-3,3,3-trifluoro-2-methyl-N-(2-prop-2-ynylsulfanylethyl)propanamide?
2-amino-3,3,3-trifluoro-2-methyl-N-(2-prop-2-ynylsulfanylethyl)propanamide has a molecular weight of 254.28 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,3,3-trifluoro-2-methyl-N-(2-prop-2-ynylsulfanylethyl)propanamide is sourced from PubChem (CID 106427653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).