3,3,3-trifluoro-2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]propanoic acid

C9H16F3NO2S — CID 103265362

IUPAC3,3,3-trifluoro-2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]propanoic acid
SMILESCSC(C)(C)CNCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO2S/c1-8(2,16-3)5-13-4-6(7(14)15)9(10,11)12/h6,13H,4-5H2,1-3H3,(H,14,15)
InChIKeyGHPIYTPCVPNQHD-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.98
Rot. Bonds6

About 3,3,3-trifluoro-2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]propanoic acid

3,3,3-trifluoro-2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]propanoic acid (PubChem CID 103265362) has the molecular formula C9H16F3NO2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]propanoic acid
PubChem CID103265362
Molecular FormulaC9H16F3NO2S
Molecular Weight259.29 g/mol
Exact Mass259.09
IUPAC Name3,3,3-trifluoro-2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]propanoic acid
SMILESCSC(C)(C)CNCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO2S/c1-8(2,16-3)5-13-4-6(7(14)15)9(10,11)12/h6,13H,4-5H2,1-3H3,(H,14,15)
InChIKeyGHPIYTPCVPNQHD-UHFFFAOYSA-N
XLogP1.98
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]propanoic acid (CID 103265362) is 3,3,3-trifluoro-2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]propanoic acid is CSC(C)(C)CNCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]propanoic acid?
The InChIKey is GHPIYTPCVPNQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2S/c1-8(2,16-3)5-13-4-6(7(14)15)9(10,11)12/h6,13H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 3,3,3-trifluoro-2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]propanoic acid has a molecular weight of 259.29 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]propanoic acid is sourced from PubChem (CID 103265362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).