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

C11H10F3NO3S — CID 55238036

IUPAC(E)-3-[2-(3,3,3-trifluoropropylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccsc1C(=O)NCCC(F)(F)F
InChIInChI=1S/C11H10F3NO3S/c12-11(13,14)4-5-15-10(18)9-7(3-6-19-9)1-2-8(16)17/h1-3,6H,4-5H2,(H,15,18)(H,16,17)/b2-1+
InChIKeyFMEZWANHMXBWQS-OWOJBTEDSA-N
MW293.27 g/mol
LogP2.53
Rot. Bonds5

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

(E)-3-[2-(3,3,3-trifluoropropylcarbamoyl)thiophen-3-yl]prop-2-enoic acid (PubChem CID 55238036) has the molecular formula C11H10F3NO3S and a molecular weight of 293.27 g/mol. Its IUPAC name is (E)-3-[2-(3,3,3-trifluoropropylcarbamoyl)thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(3,3,3-trifluoropropylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
PubChem CID55238036
Molecular FormulaC11H10F3NO3S
Molecular Weight293.27 g/mol
Exact Mass293.03
IUPAC Name(E)-3-[2-(3,3,3-trifluoropropylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccsc1C(=O)NCCC(F)(F)F
InChIInChI=1S/C11H10F3NO3S/c12-11(13,14)4-5-15-10(18)9-7(3-6-19-9)1-2-8(16)17/h1-3,6H,4-5H2,(H,15,18)(H,16,17)/b2-1+
InChIKeyFMEZWANHMXBWQS-OWOJBTEDSA-N
XLogP2.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 52.53
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 (E)-3-[2-(3,3,3-trifluoropropylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(3,3,3-trifluoropropylcarbamoyl)thiophen-3-yl]prop-2-enoic acid (CID 55238036) is (E)-3-[2-(3,3,3-trifluoropropylcarbamoyl)thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(3,3,3-trifluoropropylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(3,3,3-trifluoropropylcarbamoyl)thiophen-3-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccsc1C(=O)NCCC(F)(F)F.
What is the InChIKey of (E)-3-[2-(3,3,3-trifluoropropylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
The InChIKey is FMEZWANHMXBWQS-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H10F3NO3S/c12-11(13,14)4-5-15-10(18)9-7(3-6-19-9)1-2-8(16)17/h1-3,6H,4-5H2,(H,15,18)(H,16,17)/b2-1+.
What are the key properties of (E)-3-[2-(3,3,3-trifluoropropylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
(E)-3-[2-(3,3,3-trifluoropropylcarbamoyl)thiophen-3-yl]prop-2-enoic acid has a molecular weight of 293.27 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(3,3,3-trifluoropropylcarbamoyl)thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 55238036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).