2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid

C8H14F3NO4S — CID 83067954

IUPAC2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid
SMILESCC(C(=O)O)N(C)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H14F3NO4S/c1-6(7(13)14)12(2)17(15,16)5-3-4-8(9,10)11/h6H,3-5H2,1-2H3,(H,13,14)
InChIKeyDHBFBCWNYKRZLF-UHFFFAOYSA-N
MW277.26 g/mol
LogP1.06
Rot. Bonds6

About 2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid

2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid (PubChem CID 83067954) has the molecular formula C8H14F3NO4S and a molecular weight of 277.26 g/mol. Its IUPAC name is 2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid
PubChem CID83067954
Molecular FormulaC8H14F3NO4S
Molecular Weight277.26 g/mol
Exact Mass277.06
IUPAC Name2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid
SMILESCC(C(=O)O)N(C)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H14F3NO4S/c1-6(7(13)14)12(2)17(15,16)5-3-4-8(9,10)11/h6H,3-5H2,1-2H3,(H,13,14)
InChIKeyDHBFBCWNYKRZLF-UHFFFAOYSA-N
XLogP1.06
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid?
The IUPAC name of 2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid (CID 83067954) is 2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid.
What is the SMILES notation for 2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid?
The canonical SMILES for 2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid is CC(C(=O)O)N(C)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid?
The InChIKey is DHBFBCWNYKRZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO4S/c1-6(7(13)14)12(2)17(15,16)5-3-4-8(9,10)11/h6H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid?
2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid has a molecular weight of 277.26 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid is sourced from PubChem (CID 83067954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).