2-[(1,1-dioxothian-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid

C9H14F3NO4S — CID 79266190

IUPAC2-[(1,1-dioxothian-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C1CCS(=O)(=O)CC1
InChIInChI=1S/C9H14F3NO4S/c10-9(11,12)6-13(5-8(14)15)7-1-3-18(16,17)4-2-7/h7H,1-6H2,(H,14,15)
InChIKeyOXCVJDIWGINGEL-UHFFFAOYSA-N
MW289.28 g/mol
LogP0.51
Rot. Bonds4

About 2-[(1,1-dioxothian-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(1,1-dioxothian-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79266190) has the molecular formula C9H14F3NO4S and a molecular weight of 289.28 g/mol. Its IUPAC name is 2-[(1,1-dioxothian-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothian-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79266190
Molecular FormulaC9H14F3NO4S
Molecular Weight289.28 g/mol
Exact Mass289.06
IUPAC Name2-[(1,1-dioxothian-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C1CCS(=O)(=O)CC1
InChIInChI=1S/C9H14F3NO4S/c10-9(11,12)6-13(5-8(14)15)7-1-3-18(16,17)4-2-7/h7H,1-6H2,(H,14,15)
InChIKeyOXCVJDIWGINGEL-UHFFFAOYSA-N
XLogP0.51
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1,1-dioxothian-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[spiro[4.5]decan-8-yl(2,2,2-trifluoroethyl)amino]acetic acid
CID 114820775
2-[oxepan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266351
2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropanoyl)amino]acetic acid
CID 60843993
2-[(3-methylcyclohexyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257797
2-[(3,4-dimethylcyclohexyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258041
2-[tert-butyl-(1,1-dioxothian-4-yl)amino]acetic acid
CID 79269055
2-[(3-ethylcyclohexyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258042
2-[carboxymethyl-[4-(trifluoromethyl)cyclohexyl]amino]acetic acid
CID 65065934
2-[(2,2-dimethyloxan-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266437
2-[(1,1-dioxothiolan-3-yl)-(trifluoromethylsulfonyl)amino]acetic acid
CID 54925507
2-[(1,1-dioxothiolan-3-yl)-(3-fluoropropyl)amino]acetic acid
CID 81114361
2-[(3-ethoxycyclobutyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 106824425

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothian-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothian-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79266190) is 2-[(1,1-dioxothian-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothian-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothian-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C1CCS(=O)(=O)CC1.
What is the InChIKey of 2-[(1,1-dioxothian-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is OXCVJDIWGINGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4S/c10-9(11,12)6-13(5-8(14)15)7-1-3-18(16,17)4-2-7/h7H,1-6H2,(H,14,15).
What are the key properties of 2-[(1,1-dioxothian-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(1,1-dioxothian-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 289.28 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothian-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79266190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).