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

C11H9F4NO3S — CID 106295453

IUPAC(E)-3-[5-(2,2,3,3-tetrafluoropropylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(=O)NCC(F)(F)C(F)F)s1
InChIInChI=1S/C11H9F4NO3S/c12-10(13)11(14,15)5-16-9(19)7-3-1-6(20-7)2-4-8(17)18/h1-4,10H,5H2,(H,16,19)(H,17,18)/b4-2+
InChIKeyJGJTWLBUYMBMMX-DUXPYHPUSA-N
MW311.26 g/mol
LogP2.48
Rot. Bonds6

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

(E)-3-[5-(2,2,3,3-tetrafluoropropylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 106295453) has the molecular formula C11H9F4NO3S and a molecular weight of 311.26 g/mol. Its IUPAC name is (E)-3-[5-(2,2,3,3-tetrafluoropropylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(2,2,3,3-tetrafluoropropylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID106295453
Molecular FormulaC11H9F4NO3S
Molecular Weight311.26 g/mol
Exact Mass311.02
IUPAC Name(E)-3-[5-(2,2,3,3-tetrafluoropropylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(=O)NCC(F)(F)C(F)F)s1
InChIInChI=1S/C11H9F4NO3S/c12-10(13)11(14,15)5-16-9(19)7-3-1-6(20-7)2-4-8(17)18/h1-4,10H,5H2,(H,16,19)(H,17,18)/b4-2+
InChIKeyJGJTWLBUYMBMMX-DUXPYHPUSA-N
XLogP2.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2,2,3,3-tetrafluoropropylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(2,2,3,3-tetrafluoropropylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (CID 106295453) is (E)-3-[5-(2,2,3,3-tetrafluoropropylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(2,2,3,3-tetrafluoropropylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(2,2,3,3-tetrafluoropropylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(C(=O)NCC(F)(F)C(F)F)s1.
What is the InChIKey of (E)-3-[5-(2,2,3,3-tetrafluoropropylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is JGJTWLBUYMBMMX-DUXPYHPUSA-N. The full InChI is InChI=1S/C11H9F4NO3S/c12-10(13)11(14,15)5-16-9(19)7-3-1-6(20-7)2-4-8(17)18/h1-4,10H,5H2,(H,16,19)(H,17,18)/b4-2+.
What are the key properties of (E)-3-[5-(2,2,3,3-tetrafluoropropylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-(2,2,3,3-tetrafluoropropylcarbamoyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 311.26 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2,2,3,3-tetrafluoropropylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 106295453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).