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

C13H16F3NO2S — CID 76917987

IUPAC3-[2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCC(C)N(Cc1sccc1C=CC(=O)O)CC(F)(F)F
InChIInChI=1S/C13H16F3NO2S/c1-9(2)17(8-13(14,15)16)7-11-10(5-6-20-11)3-4-12(18)19/h3-6,9H,7-8H2,1-2H3,(H,18,19)
InChIKeyWKSIMCJHNGUDSZ-UHFFFAOYSA-N
MW307.34 g/mol
LogP3.62
Rot. Bonds6

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

3-[2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76917987) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is 3-[2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76917987
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name3-[2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCC(C)N(Cc1sccc1C=CC(=O)O)CC(F)(F)F
InChIInChI=1S/C13H16F3NO2S/c1-9(2)17(8-13(14,15)16)7-11-10(5-6-20-11)3-4-12(18)19/h3-6,9H,7-8H2,1-2H3,(H,18,19)
InChIKeyWKSIMCJHNGUDSZ-UHFFFAOYSA-N
XLogP3.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.62
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-[2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (CID 76917987) is 3-[2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is CC(C)N(Cc1sccc1C=CC(=O)O)CC(F)(F)F.
What is the InChIKey of 3-[2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is WKSIMCJHNGUDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-9(2)17(8-13(14,15)16)7-11-10(5-6-20-11)3-4-12(18)19/h3-6,9H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 3-[2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
3-[2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 307.34 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76917987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).