3,3,3-trifluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanoic acid

C9H15F3N2O4S — CID 80996747

IUPAC3,3,3-trifluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanoic acid
SMILESCS(=O)(=O)N1CCN(CC(C(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C9H15F3N2O4S/c1-19(17,18)14-4-2-13(3-5-14)6-7(8(15)16)9(10,11)12/h7H,2-6H2,1H3,(H,15,16)
InChIKeyUYPIUEKUKAAVLL-UHFFFAOYSA-N
MW304.29 g/mol
LogP-0.17
Rot. Bonds4

About 3,3,3-trifluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanoic acid

3,3,3-trifluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanoic acid (PubChem CID 80996747) has the molecular formula C9H15F3N2O4S and a molecular weight of 304.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanoic acid
PubChem CID80996747
Molecular FormulaC9H15F3N2O4S
Molecular Weight304.29 g/mol
Exact Mass304.07
IUPAC Name3,3,3-trifluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanoic acid
SMILESCS(=O)(=O)N1CCN(CC(C(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C9H15F3N2O4S/c1-19(17,18)14-4-2-13(3-5-14)6-7(8(15)16)9(10,11)12/h7H,2-6H2,1H3,(H,15,16)
InChIKeyUYPIUEKUKAAVLL-UHFFFAOYSA-N
XLogP-0.17
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanoic acid (CID 80996747) is 3,3,3-trifluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanoic acid is CS(=O)(=O)N1CCN(CC(C(=O)O)C(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanoic acid?
The InChIKey is UYPIUEKUKAAVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O4S/c1-19(17,18)14-4-2-13(3-5-14)6-7(8(15)16)9(10,11)12/h7H,2-6H2,1H3,(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanoic acid?
3,3,3-trifluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanoic acid has a molecular weight of 304.29 g/mol, XLogP of -0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanoic acid is sourced from PubChem (CID 80996747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).