2-[(1,1-dioxothiolan-3-yl)-(6,6,6-trifluorohexan-2-yl)amino]acetic acid

C12H20F3NO4S — CID 116536176

IUPAC2-[(1,1-dioxothiolan-3-yl)-(6,6,6-trifluorohexan-2-yl)amino]acetic acid
SMILESCC(CCCC(F)(F)F)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20F3NO4S/c1-9(3-2-5-12(13,14)15)16(7-11(17)18)10-4-6-21(19,20)8-10/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyQRAYZPRFDFMKST-UHFFFAOYSA-N
MW331.36 g/mol
LogP1.68
Rot. Bonds7

About 2-[(1,1-dioxothiolan-3-yl)-(6,6,6-trifluorohexan-2-yl)amino]acetic acid

2-[(1,1-dioxothiolan-3-yl)-(6,6,6-trifluorohexan-2-yl)amino]acetic acid (PubChem CID 116536176) has the molecular formula C12H20F3NO4S and a molecular weight of 331.36 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(6,6,6-trifluorohexan-2-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(6,6,6-trifluorohexan-2-yl)amino]acetic acid
PubChem CID116536176
Molecular FormulaC12H20F3NO4S
Molecular Weight331.36 g/mol
Exact Mass331.11
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(6,6,6-trifluorohexan-2-yl)amino]acetic acid
SMILESCC(CCCC(F)(F)F)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20F3NO4S/c1-9(3-2-5-12(13,14)15)16(7-11(17)18)10-4-6-21(19,20)8-10/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyQRAYZPRFDFMKST-UHFFFAOYSA-N
XLogP1.68
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(6,6,6-trifluorohexan-2-yl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(6,6,6-trifluorohexan-2-yl)amino]acetic acid (CID 116536176) is 2-[(1,1-dioxothiolan-3-yl)-(6,6,6-trifluorohexan-2-yl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(6,6,6-trifluorohexan-2-yl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(6,6,6-trifluorohexan-2-yl)amino]acetic acid is CC(CCCC(F)(F)F)N(CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(6,6,6-trifluorohexan-2-yl)amino]acetic acid?
The InChIKey is QRAYZPRFDFMKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO4S/c1-9(3-2-5-12(13,14)15)16(7-11(17)18)10-4-6-21(19,20)8-10/h9-10H,2-8H2,1H3,(H,17,18).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(6,6,6-trifluorohexan-2-yl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(6,6,6-trifluorohexan-2-yl)amino]acetic acid has a molecular weight of 331.36 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-(6,6,6-trifluorohexan-2-yl)amino]acetic acid is sourced from PubChem (CID 116536176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).