2,2-dimethyl-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid

C9H16F3NO4S — CID 83067810

IUPAC2,2-dimethyl-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid
SMILESCC(C)(CNS(=O)(=O)CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H16F3NO4S/c1-8(2,7(14)15)6-13-18(16,17)5-3-4-9(10,11)12/h13H,3-6H2,1-2H3,(H,14,15)
InChIKeyZKESECHGZRLLFD-UHFFFAOYSA-N
MW291.29 g/mol
LogP1.36
Rot. Bonds7

About 2,2-dimethyl-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid

2,2-dimethyl-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid (PubChem CID 83067810) has the molecular formula C9H16F3NO4S and a molecular weight of 291.29 g/mol. Its IUPAC name is 2,2-dimethyl-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid
PubChem CID83067810
Molecular FormulaC9H16F3NO4S
Molecular Weight291.29 g/mol
Exact Mass291.08
IUPAC Name2,2-dimethyl-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid
SMILESCC(C)(CNS(=O)(=O)CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H16F3NO4S/c1-8(2,7(14)15)6-13-18(16,17)5-3-4-9(10,11)12/h13H,3-6H2,1-2H3,(H,14,15)
InChIKeyZKESECHGZRLLFD-UHFFFAOYSA-N
XLogP1.36
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid (CID 83067810) is 2,2-dimethyl-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid is CC(C)(CNS(=O)(=O)CCCC(F)(F)F)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid?
The InChIKey is ZKESECHGZRLLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO4S/c1-8(2,7(14)15)6-13-18(16,17)5-3-4-9(10,11)12/h13H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 2,2-dimethyl-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid?
2,2-dimethyl-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid has a molecular weight of 291.29 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid is sourced from PubChem (CID 83067810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).