3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylamino)propanoic acid

C7H12F3NO4S — CID 79790539

IUPAC3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylamino)propanoic acid
SMILESCC(NCCS(C)(=O)=O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H12F3NO4S/c1-6(5(12)13,7(8,9)10)11-3-4-16(2,14)15/h11H,3-4H2,1-2H3,(H,12,13)
InChIKeyZHGDFVSUBDGSDP-UHFFFAOYSA-N
MW263.24 g/mol
LogP0.03
Rot. Bonds5

About 3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylamino)propanoic acid (PubChem CID 79790539) has the molecular formula C7H12F3NO4S and a molecular weight of 263.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylamino)propanoic acid
PubChem CID79790539
Molecular FormulaC7H12F3NO4S
Molecular Weight263.24 g/mol
Exact Mass263.04
IUPAC Name3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylamino)propanoic acid
SMILESCC(NCCS(C)(=O)=O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H12F3NO4S/c1-6(5(12)13,7(8,9)10)11-3-4-16(2,14)15/h11H,3-4H2,1-2H3,(H,12,13)
InChIKeyZHGDFVSUBDGSDP-UHFFFAOYSA-N
XLogP0.03
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 162787585
CID 162787585
CID 68957949
CID 68957949
CID 63166432
CID 63166432
CID 65170898
CID 65170898
CID 79788947
CID 79788947
CID 79789419
CID 79789419
CID 79789907
CID 79789907
CID 79790358
CID 79790358
CID 79791821
CID 79791821
CID 79796080
CID 79796080
CID 79801186
CID 79801186
CID 104891363
CID 104891363

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylamino)propanoic acid (CID 79790539) is 3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylamino)propanoic acid is CC(NCCS(C)(=O)=O)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylamino)propanoic acid?
The InChIKey is ZHGDFVSUBDGSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO4S/c1-6(5(12)13,7(8,9)10)11-3-4-16(2,14)15/h11H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylamino)propanoic acid has a molecular weight of 263.24 g/mol, XLogP of 0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(2-methylsulfonylethylamino)propanoic acid is sourced from PubChem (CID 79790539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).