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

C9H16F3NO2S — CID 112661605

IUPAC3,3,3-trifluoro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]propanoic acid
SMILESCSCC(C)N(C)CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO2S/c1-6(5-16-3)13(2)4-7(8(14)15)9(10,11)12/h6-7H,4-5H2,1-3H3,(H,14,15)
InChIKeyHCFRYIMKDSKFCI-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.93
Rot. Bonds6

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

3,3,3-trifluoro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]propanoic acid (PubChem CID 112661605) has the molecular formula C9H16F3NO2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]propanoic acid
PubChem CID112661605
Molecular FormulaC9H16F3NO2S
Molecular Weight259.29 g/mol
Exact Mass259.09
IUPAC Name3,3,3-trifluoro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]propanoic acid
SMILESCSCC(C)N(C)CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO2S/c1-6(5-16-3)13(2)4-7(8(14)15)9(10,11)12/h6-7H,4-5H2,1-3H3,(H,14,15)
InChIKeyHCFRYIMKDSKFCI-UHFFFAOYSA-N
XLogP1.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.93
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-methylsulfanylpropan-2-yl)amino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]propanoic acid (CID 112661605) is 3,3,3-trifluoro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]propanoic acid is CSCC(C)N(C)CC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]propanoic acid?
The InChIKey is HCFRYIMKDSKFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2S/c1-6(5-16-3)13(2)4-7(8(14)15)9(10,11)12/h6-7H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 3,3,3-trifluoro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]propanoic acid has a molecular weight of 259.29 g/mol, XLogP of 1.93, 6 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-methylsulfanylpropan-2-yl)amino]methyl]propanoic acid is sourced from PubChem (CID 112661605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).