2-amino-3,3,3-trifluoro-2-methyl-N-(3-methylsulfanylpropyl)propanamide

C8H15F3N2OS — CID 79811578

IUPAC2-amino-3,3,3-trifluoro-2-methyl-N-(3-methylsulfanylpropyl)propanamide
SMILESCSCCCNC(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C8H15F3N2OS/c1-7(12,8(9,10)11)6(14)13-4-3-5-15-2/h3-5,12H2,1-2H3,(H,13,14)
InChIKeyXPLUCFUTZNYTCE-UHFFFAOYSA-N
MW244.28 g/mol
LogP1.14
Rot. Bonds5

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

2-amino-3,3,3-trifluoro-2-methyl-N-(3-methylsulfanylpropyl)propanamide (PubChem CID 79811578) has the molecular formula C8H15F3N2OS and a molecular weight of 244.28 g/mol. Its IUPAC name is 2-amino-3,3,3-trifluoro-2-methyl-N-(3-methylsulfanylpropyl)propanamide.

Molecular Properties

Compound Name2-amino-3,3,3-trifluoro-2-methyl-N-(3-methylsulfanylpropyl)propanamide
PubChem CID79811578
Molecular FormulaC8H15F3N2OS
Molecular Weight244.28 g/mol
Exact Mass244.09
IUPAC Name2-amino-3,3,3-trifluoro-2-methyl-N-(3-methylsulfanylpropyl)propanamide
SMILESCSCCCNC(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C8H15F3N2OS/c1-7(12,8(9,10)11)6(14)13-4-3-5-15-2/h3-5,12H2,1-2H3,(H,13,14)
InChIKeyXPLUCFUTZNYTCE-UHFFFAOYSA-N
XLogP1.14
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 51.14
H-Bond Donors ≤ 52
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 2-amino-3,3,3-trifluoro-2-methyl-N-(3-methylsulfanylpropyl)propanamide?
The IUPAC name of 2-amino-3,3,3-trifluoro-2-methyl-N-(3-methylsulfanylpropyl)propanamide (CID 79811578) is 2-amino-3,3,3-trifluoro-2-methyl-N-(3-methylsulfanylpropyl)propanamide.
What is the SMILES notation for 2-amino-3,3,3-trifluoro-2-methyl-N-(3-methylsulfanylpropyl)propanamide?
The canonical SMILES for 2-amino-3,3,3-trifluoro-2-methyl-N-(3-methylsulfanylpropyl)propanamide is CSCCCNC(=O)C(C)(N)C(F)(F)F.
What is the InChIKey of 2-amino-3,3,3-trifluoro-2-methyl-N-(3-methylsulfanylpropyl)propanamide?
The InChIKey is XPLUCFUTZNYTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2OS/c1-7(12,8(9,10)11)6(14)13-4-3-5-15-2/h3-5,12H2,1-2H3,(H,13,14).
What are the key properties of 2-amino-3,3,3-trifluoro-2-methyl-N-(3-methylsulfanylpropyl)propanamide?
2-amino-3,3,3-trifluoro-2-methyl-N-(3-methylsulfanylpropyl)propanamide has a molecular weight of 244.28 g/mol, XLogP of 1.14, 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-(3-methylsulfanylpropyl)propanamide is sourced from PubChem (CID 79811578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).