3,3,3-trifluoro-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]propanoic acid

C10H18F3NO2S — CID 112661538

IUPAC3,3,3-trifluoro-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]propanoic acid
SMILESCCC(CSC)N(C)CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H18F3NO2S/c1-4-7(6-17-3)14(2)5-8(9(15)16)10(11,12)13/h7-8H,4-6H2,1-3H3,(H,15,16)
InChIKeyWQFUQQSXVKUVAT-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.32
Rot. Bonds7

About 3,3,3-trifluoro-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]propanoic acid

3,3,3-trifluoro-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]propanoic acid (PubChem CID 112661538) has the molecular formula C10H18F3NO2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]propanoic acid
PubChem CID112661538
Molecular FormulaC10H18F3NO2S
Molecular Weight273.32 g/mol
Exact Mass273.10
IUPAC Name3,3,3-trifluoro-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]propanoic acid
SMILESCCC(CSC)N(C)CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H18F3NO2S/c1-4-7(6-17-3)14(2)5-8(9(15)16)10(11,12)13/h7-8H,4-6H2,1-3H3,(H,15,16)
InChIKeyWQFUQQSXVKUVAT-UHFFFAOYSA-N
XLogP2.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]propanoic acid (CID 112661538) is 3,3,3-trifluoro-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]propanoic acid is CCC(CSC)N(C)CC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]propanoic acid?
The InChIKey is WQFUQQSXVKUVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO2S/c1-4-7(6-17-3)14(2)5-8(9(15)16)10(11,12)13/h7-8H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]propanoic acid has a molecular weight of 273.32 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]propanoic acid is sourced from PubChem (CID 112661538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).