2-acetamido-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butanamide

C10H17F3N2O2S — CID 123961001

IUPAC2-acetamido-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butanamide
SMILESCC(=O)NC(C(=O)NCCSC(F)(F)F)C(C)C
InChIInChI=1S/C10H17F3N2O2S/c1-6(2)8(15-7(3)16)9(17)14-4-5-18-10(11,12)13/h6,8H,4-5H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyNBDXCRNAOJWFHH-UHFFFAOYSA-N
MW286.32 g/mol
LogP1.52
Rot. Bonds6

About 2-acetamido-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butanamide

2-acetamido-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butanamide (PubChem CID 123961001) has the molecular formula C10H17F3N2O2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 2-acetamido-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butanamide.

Molecular Properties

Compound Name2-acetamido-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butanamide
PubChem CID123961001
Molecular FormulaC10H17F3N2O2S
Molecular Weight286.32 g/mol
Exact Mass286.10
IUPAC Name2-acetamido-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butanamide
SMILESCC(=O)NC(C(=O)NCCSC(F)(F)F)C(C)C
InChIInChI=1S/C10H17F3N2O2S/c1-6(2)8(15-7(3)16)9(17)14-4-5-18-10(11,12)13/h6,8H,4-5H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyNBDXCRNAOJWFHH-UHFFFAOYSA-N
XLogP1.52
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.52
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-acetamido-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butanamide?
The IUPAC name of 2-acetamido-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butanamide (CID 123961001) is 2-acetamido-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butanamide.
What is the SMILES notation for 2-acetamido-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butanamide?
The canonical SMILES for 2-acetamido-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butanamide is CC(=O)NC(C(=O)NCCSC(F)(F)F)C(C)C.
What is the InChIKey of 2-acetamido-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butanamide?
The InChIKey is NBDXCRNAOJWFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O2S/c1-6(2)8(15-7(3)16)9(17)14-4-5-18-10(11,12)13/h6,8H,4-5H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 2-acetamido-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butanamide?
2-acetamido-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butanamide has a molecular weight of 286.32 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butanamide is sourced from PubChem (CID 123961001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).