3-[5-[ethyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

C12H12F3NO3S — CID 76912783

IUPAC3-[5-[ethyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCCN(CC(F)(F)F)C(=O)c1ccc(C=CC(=O)O)s1
InChIInChI=1S/C12H12F3NO3S/c1-2-16(7-12(13,14)15)11(19)9-5-3-8(20-9)4-6-10(17)18/h3-6H,2,7H2,1H3,(H,17,18)
InChIKeyHGUWOJBZMXDQIU-UHFFFAOYSA-N
MW307.29 g/mol
LogP2.87
Rot. Bonds5

About 3-[5-[ethyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[ethyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 76912783) has the molecular formula C12H12F3NO3S and a molecular weight of 307.29 g/mol. Its IUPAC name is 3-[5-[ethyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[ethyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID76912783
Molecular FormulaC12H12F3NO3S
Molecular Weight307.29 g/mol
Exact Mass307.05
IUPAC Name3-[5-[ethyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCCN(CC(F)(F)F)C(=O)c1ccc(C=CC(=O)O)s1
InChIInChI=1S/C12H12F3NO3S/c1-2-16(7-12(13,14)15)11(19)9-5-3-8(20-9)4-6-10(17)18/h3-6H,2,7H2,1H3,(H,17,18)
InChIKeyHGUWOJBZMXDQIU-UHFFFAOYSA-N
XLogP2.87
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 52.87
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-[ethyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[ethyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 76912783) is 3-[5-[ethyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[ethyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[ethyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is CCN(CC(F)(F)F)C(=O)c1ccc(C=CC(=O)O)s1.
What is the InChIKey of 3-[5-[ethyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is HGUWOJBZMXDQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3S/c1-2-16(7-12(13,14)15)11(19)9-5-3-8(20-9)4-6-10(17)18/h3-6H,2,7H2,1H3,(H,17,18).
What are the key properties of 3-[5-[ethyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[ethyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 307.29 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[ethyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76912783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).