2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid

C9H16F3NO4S — CID 83068025

IUPAC2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid
SMILESCC(C)N(CC(=O)O)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H16F3NO4S/c1-7(2)13(6-8(14)15)18(16,17)5-3-4-9(10,11)12/h7H,3-6H2,1-2H3,(H,14,15)
InChIKeyIFYAZELITBVGMQ-UHFFFAOYSA-N
MW291.29 g/mol
LogP1.45
Rot. Bonds7

About 2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid

2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid (PubChem CID 83068025) has the molecular formula C9H16F3NO4S and a molecular weight of 291.29 g/mol. Its IUPAC name is 2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid
PubChem CID83068025
Molecular FormulaC9H16F3NO4S
Molecular Weight291.29 g/mol
Exact Mass291.08
IUPAC Name2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid
SMILESCC(C)N(CC(=O)O)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H16F3NO4S/c1-7(2)13(6-8(14)15)18(16,17)5-3-4-9(10,11)12/h7H,3-6H2,1-2H3,(H,14,15)
InChIKeyIFYAZELITBVGMQ-UHFFFAOYSA-N
XLogP1.45
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid?
The IUPAC name of 2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid (CID 83068025) is 2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid.
What is the SMILES notation for 2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid?
The canonical SMILES for 2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid is CC(C)N(CC(=O)O)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid?
The InChIKey is IFYAZELITBVGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO4S/c1-7(2)13(6-8(14)15)18(16,17)5-3-4-9(10,11)12/h7H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid?
2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid has a molecular weight of 291.29 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid is sourced from PubChem (CID 83068025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).