2-[butan-2-yl(trifluoromethylsulfonyl)amino]acetic acid

C7H12F3NO4S — CID 60828309

IUPAC2-[butan-2-yl(trifluoromethylsulfonyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H12F3NO4S/c1-3-5(2)11(4-6(12)13)16(14,15)7(8,9)10/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeyUIVBIHBBCRFTEM-UHFFFAOYSA-N
MW263.24 g/mol
LogP1.02
Rot. Bonds5

About 2-[butan-2-yl(trifluoromethylsulfonyl)amino]acetic acid

2-[butan-2-yl(trifluoromethylsulfonyl)amino]acetic acid (PubChem CID 60828309) has the molecular formula C7H12F3NO4S and a molecular weight of 263.24 g/mol. Its IUPAC name is 2-[butan-2-yl(trifluoromethylsulfonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl(trifluoromethylsulfonyl)amino]acetic acid
PubChem CID60828309
Molecular FormulaC7H12F3NO4S
Molecular Weight263.24 g/mol
Exact Mass263.04
IUPAC Name2-[butan-2-yl(trifluoromethylsulfonyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H12F3NO4S/c1-3-5(2)11(4-6(12)13)16(14,15)7(8,9)10/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeyUIVBIHBBCRFTEM-UHFFFAOYSA-N
XLogP1.02
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl(trifluoromethylsulfonyl)amino]acetic acid?
The IUPAC name of 2-[butan-2-yl(trifluoromethylsulfonyl)amino]acetic acid (CID 60828309) is 2-[butan-2-yl(trifluoromethylsulfonyl)amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl(trifluoromethylsulfonyl)amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl(trifluoromethylsulfonyl)amino]acetic acid is CCC(C)N(CC(=O)O)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-[butan-2-yl(trifluoromethylsulfonyl)amino]acetic acid?
The InChIKey is UIVBIHBBCRFTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO4S/c1-3-5(2)11(4-6(12)13)16(14,15)7(8,9)10/h5H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 2-[butan-2-yl(trifluoromethylsulfonyl)amino]acetic acid?
2-[butan-2-yl(trifluoromethylsulfonyl)amino]acetic acid has a molecular weight of 263.24 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl(trifluoromethylsulfonyl)amino]acetic acid is sourced from PubChem (CID 60828309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).