2-[2-phenylethyl(trifluoromethylsulfonyl)amino]acetic acid

C11H12F3NO4S — CID 15818647

IUPAC2-[2-phenylethyl(trifluoromethylsulfonyl)amino]acetic acid
SMILESO=C(O)CN(CCc1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H12F3NO4S/c12-11(13,14)20(18,19)15(8-10(16)17)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,16,17)
InChIKeyLDODHQWTKKIAKH-UHFFFAOYSA-N
MW311.28 g/mol
LogP1.47
Rot. Bonds6

About 2-[2-phenylethyl(trifluoromethylsulfonyl)amino]acetic acid

2-[2-phenylethyl(trifluoromethylsulfonyl)amino]acetic acid (PubChem CID 15818647) has the molecular formula C11H12F3NO4S and a molecular weight of 311.28 g/mol. Its IUPAC name is 2-[2-phenylethyl(trifluoromethylsulfonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-phenylethyl(trifluoromethylsulfonyl)amino]acetic acid
PubChem CID15818647
Molecular FormulaC11H12F3NO4S
Molecular Weight311.28 g/mol
Exact Mass311.04
IUPAC Name2-[2-phenylethyl(trifluoromethylsulfonyl)amino]acetic acid
SMILESO=C(O)CN(CCc1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H12F3NO4S/c12-11(13,14)20(18,19)15(8-10(16)17)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,16,17)
InChIKeyLDODHQWTKKIAKH-UHFFFAOYSA-N
XLogP1.47
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-phenylethyl(trifluoromethylsulfonyl)amino]acetic acid?
The IUPAC name of 2-[2-phenylethyl(trifluoromethylsulfonyl)amino]acetic acid (CID 15818647) is 2-[2-phenylethyl(trifluoromethylsulfonyl)amino]acetic acid.
What is the SMILES notation for 2-[2-phenylethyl(trifluoromethylsulfonyl)amino]acetic acid?
The canonical SMILES for 2-[2-phenylethyl(trifluoromethylsulfonyl)amino]acetic acid is O=C(O)CN(CCc1ccccc1)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-[2-phenylethyl(trifluoromethylsulfonyl)amino]acetic acid?
The InChIKey is LDODHQWTKKIAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4S/c12-11(13,14)20(18,19)15(8-10(16)17)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,16,17).
What are the key properties of 2-[2-phenylethyl(trifluoromethylsulfonyl)amino]acetic acid?
2-[2-phenylethyl(trifluoromethylsulfonyl)amino]acetic acid has a molecular weight of 311.28 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-phenylethyl(trifluoromethylsulfonyl)amino]acetic acid is sourced from PubChem (CID 15818647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).