3-[5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid

C11H12F3NO2S — CID 76918721

IUPAC3-[5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCN(Cc1cc(C=CC(=O)O)cs1)CC(F)(F)F
InChIInChI=1S/C11H12F3NO2S/c1-15(7-11(12,13)14)5-9-4-8(6-18-9)2-3-10(16)17/h2-4,6H,5,7H2,1H3,(H,16,17)
InChIKeyKSOIVMPLMCFXIX-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.84
Rot. Bonds5

About 3-[5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid

3-[5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76918721) has the molecular formula C11H12F3NO2S and a molecular weight of 279.28 g/mol. Its IUPAC name is 3-[5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76918721
Molecular FormulaC11H12F3NO2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC Name3-[5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCN(Cc1cc(C=CC(=O)O)cs1)CC(F)(F)F
InChIInChI=1S/C11H12F3NO2S/c1-15(7-11(12,13)14)5-9-4-8(6-18-9)2-3-10(16)17/h2-4,6H,5,7H2,1H3,(H,16,17)
InChIKeyKSOIVMPLMCFXIX-UHFFFAOYSA-N
XLogP2.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (CID 76918721) is 3-[5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is CN(Cc1cc(C=CC(=O)O)cs1)CC(F)(F)F.
What is the InChIKey of 3-[5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is KSOIVMPLMCFXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2S/c1-15(7-11(12,13)14)5-9-4-8(6-18-9)2-3-10(16)17/h2-4,6H,5,7H2,1H3,(H,16,17).
What are the key properties of 3-[5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 279.28 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76918721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).