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

C12H14F3NO2S — CID 77073253

IUPAC3-[5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN(CCC(F)(F)F)Cc1ccc(C=CC(=O)O)s1
InChIInChI=1S/C12H14F3NO2S/c1-16(7-6-12(13,14)15)8-10-3-2-9(19-10)4-5-11(17)18/h2-5H,6-8H2,1H3,(H,17,18)
InChIKeyCQQBWCYVVLLSLH-UHFFFAOYSA-N
MW293.31 g/mol
LogP3.23
Rot. Bonds6

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

3-[5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 77073253) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is 3-[5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID77073253
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Name3-[5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN(CCC(F)(F)F)Cc1ccc(C=CC(=O)O)s1
InChIInChI=1S/C12H14F3NO2S/c1-16(7-6-12(13,14)15)8-10-3-2-9(19-10)4-5-11(17)18/h2-5H,6-8H2,1H3,(H,17,18)
InChIKeyCQQBWCYVVLLSLH-UHFFFAOYSA-N
XLogP3.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 53.23
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(3,3,3-trifluoropropyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (CID 77073253) is 3-[5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is CN(CCC(F)(F)F)Cc1ccc(C=CC(=O)O)s1.
What is the InChIKey of 3-[5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is CQQBWCYVVLLSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c1-16(7-6-12(13,14)15)8-10-3-2-9(19-10)4-5-11(17)18/h2-5H,6-8H2,1H3,(H,17,18).
What are the key properties of 3-[5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 293.31 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 77073253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).