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

C13H14F3NO2S — CID 76918743

IUPAC3-[5-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(CN(CC(F)(F)F)C2CC2)c1
InChIInChI=1S/C13H14F3NO2S/c14-13(15,16)8-17(10-2-3-10)6-11-5-9(7-20-11)1-4-12(18)19/h1,4-5,7,10H,2-3,6,8H2,(H,18,19)
InChIKeySBYNNENBRKNNNY-UHFFFAOYSA-N
MW305.32 g/mol
LogP3.37
Rot. Bonds6

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

3-[5-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76918743) has the molecular formula C13H14F3NO2S and a molecular weight of 305.32 g/mol. Its IUPAC name is 3-[5-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76918743
Molecular FormulaC13H14F3NO2S
Molecular Weight305.32 g/mol
Exact Mass305.07
IUPAC Name3-[5-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(CN(CC(F)(F)F)C2CC2)c1
InChIInChI=1S/C13H14F3NO2S/c14-13(15,16)8-17(10-2-3-10)6-11-5-9(7-20-11)1-4-12(18)19/h1,4-5,7,10H,2-3,6,8H2,(H,18,19)
InChIKeySBYNNENBRKNNNY-UHFFFAOYSA-N
XLogP3.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 53.37
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-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (CID 76918743) is 3-[5-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is O=C(O)C=Cc1csc(CN(CC(F)(F)F)C2CC2)c1.
What is the InChIKey of 3-[5-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is SBYNNENBRKNNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2S/c14-13(15,16)8-17(10-2-3-10)6-11-5-9(7-20-11)1-4-12(18)19/h1,4-5,7,10H,2-3,6,8H2,(H,18,19).
What are the key properties of 3-[5-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 305.32 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76918743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).