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

C11H10F3NO3S — CID 55239363

IUPAC(E)-3-[2-[methyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
SMILESCN(CC(F)(F)F)C(=O)c1sccc1/C=C/C(=O)O
InChIInChI=1S/C11H10F3NO3S/c1-15(6-11(12,13)14)10(18)9-7(4-5-19-9)2-3-8(16)17/h2-5H,6H2,1H3,(H,16,17)/b3-2+
InChIKeySONNOJNSGGPKTA-NSCUHMNNSA-N
MW293.27 g/mol
LogP2.48
Rot. Bonds4

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

(E)-3-[2-[methyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 55239363) has the molecular formula C11H10F3NO3S and a molecular weight of 293.27 g/mol. Its IUPAC name is (E)-3-[2-[methyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[methyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID55239363
Molecular FormulaC11H10F3NO3S
Molecular Weight293.27 g/mol
Exact Mass293.03
IUPAC Name(E)-3-[2-[methyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
SMILESCN(CC(F)(F)F)C(=O)c1sccc1/C=C/C(=O)O
InChIInChI=1S/C11H10F3NO3S/c1-15(6-11(12,13)14)10(18)9-7(4-5-19-9)2-3-8(16)17/h2-5H,6H2,1H3,(H,16,17)/b3-2+
InChIKeySONNOJNSGGPKTA-NSCUHMNNSA-N
XLogP2.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 52.48
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 (E)-3-[2-[methyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[methyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid (CID 55239363) is (E)-3-[2-[methyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[methyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[methyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid is CN(CC(F)(F)F)C(=O)c1sccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[methyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is SONNOJNSGGPKTA-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H10F3NO3S/c1-15(6-11(12,13)14)10(18)9-7(4-5-19-9)2-3-8(16)17/h2-5H,6H2,1H3,(H,16,17)/b3-2+.
What are the key properties of (E)-3-[2-[methyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
(E)-3-[2-[methyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 293.27 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[methyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 55239363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).