3-[5-(2,2,2-trifluoroethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid

C10H8F3NO3S — CID 54971239

IUPAC3-[5-(2,2,2-trifluoroethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(=O)NCC(F)(F)F)s1
InChIInChI=1S/C10H8F3NO3S/c11-10(12,13)5-14-9(17)7-3-1-6(18-7)2-4-8(15)16/h1-4H,5H2,(H,14,17)(H,15,16)
InChIKeyVCWPIHULFVYROP-UHFFFAOYSA-N
MW279.24 g/mol
LogP2.14
Rot. Bonds4

About 3-[5-(2,2,2-trifluoroethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid

3-[5-(2,2,2-trifluoroethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 54971239) has the molecular formula C10H8F3NO3S and a molecular weight of 279.24 g/mol. Its IUPAC name is 3-[5-(2,2,2-trifluoroethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(2,2,2-trifluoroethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID54971239
Molecular FormulaC10H8F3NO3S
Molecular Weight279.24 g/mol
Exact Mass279.02
IUPAC Name3-[5-(2,2,2-trifluoroethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(=O)NCC(F)(F)F)s1
InChIInChI=1S/C10H8F3NO3S/c11-10(12,13)5-14-9(17)7-3-1-6(18-7)2-4-8(15)16/h1-4H,5H2,(H,14,17)(H,15,16)
InChIKeyVCWPIHULFVYROP-UHFFFAOYSA-N
XLogP2.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 52.14
H-Bond Donors ≤ 52
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-(2,2,2-trifluoroethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-(2,2,2-trifluoroethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (CID 54971239) is 3-[5-(2,2,2-trifluoroethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(2,2,2-trifluoroethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(2,2,2-trifluoroethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is O=C(O)C=Cc1ccc(C(=O)NCC(F)(F)F)s1.
What is the InChIKey of 3-[5-(2,2,2-trifluoroethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is VCWPIHULFVYROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO3S/c11-10(12,13)5-14-9(17)7-3-1-6(18-7)2-4-8(15)16/h1-4H,5H2,(H,14,17)(H,15,16).
What are the key properties of 3-[5-(2,2,2-trifluoroethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
3-[5-(2,2,2-trifluoroethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 279.24 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,2,2-trifluoroethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 54971239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).