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

C11H12F3NO2S — CID 76918193

IUPAC3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCN(Cc1sccc1C=CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H12F3NO2S/c1-15(7-11(12,13)14)6-9-8(4-5-18-9)2-3-10(16)17/h2-5H,6-7H2,1H3,(H,16,17)
InChIKeyPCPGUPCDLAPMAX-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.84
Rot. Bonds5

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

3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76918193) has the molecular formula C11H12F3NO2S and a molecular weight of 279.28 g/mol. Its IUPAC name is 3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76918193
Molecular FormulaC11H12F3NO2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC Name3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCN(Cc1sccc1C=CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H12F3NO2S/c1-15(7-11(12,13)14)6-9-8(4-5-18-9)2-3-10(16)17/h2-5H,6-7H2,1H3,(H,16,17)
InChIKeyPCPGUPCDLAPMAX-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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Related Compounds

3-[2-[[methyl(pyridin-2-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917933
3-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917680
3-[2-[[(4-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918069
3-[2-[[furan-2-ylmethyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918273
3-[2-(hydroxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918255
3-[2-[[methyl(oxan-4-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76951619
3-[2-[[cycloheptyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917875
3-[2-[[methyl(oxolan-2-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917921
3-[2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 79315416
3-[2-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917849
3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 76927557
3-[2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918086

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (CID 76918193) is 3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is CN(Cc1sccc1C=CC(=O)O)CC(F)(F)F.
What is the InChIKey of 3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is PCPGUPCDLAPMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2S/c1-15(7-11(12,13)14)6-9-8(4-5-18-9)2-3-10(16)17/h2-5H,6-7H2,1H3,(H,16,17).
What are the key properties of 3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
3-[2-[[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-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76918193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).