2,2,2-trifluoroethyl 2-(thiophen-2-ylmethyl)prop-2-enoate

C10H9F3O2S — CID 70568835

IUPAC2,2,2-trifluoroethyl 2-(thiophen-2-ylmethyl)prop-2-enoate
SMILESC=C(Cc1cccs1)C(=O)OCC(F)(F)F
InChIInChI=1S/C10H9F3O2S/c1-7(5-8-3-2-4-16-8)9(14)15-6-10(11,12)13/h2-4H,1,5-6H2
InChIKeyNGDYWHFWLFSXGS-UHFFFAOYSA-N
MW250.24 g/mol
LogP2.95
Rot. Bonds4

About 2,2,2-trifluoroethyl 2-(thiophen-2-ylmethyl)prop-2-enoate

2,2,2-trifluoroethyl 2-(thiophen-2-ylmethyl)prop-2-enoate (PubChem CID 70568835) has the molecular formula C10H9F3O2S and a molecular weight of 250.24 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-(thiophen-2-ylmethyl)prop-2-enoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-(thiophen-2-ylmethyl)prop-2-enoate
PubChem CID70568835
Molecular FormulaC10H9F3O2S
Molecular Weight250.24 g/mol
Exact Mass250.03
IUPAC Name2,2,2-trifluoroethyl 2-(thiophen-2-ylmethyl)prop-2-enoate
SMILESC=C(Cc1cccs1)C(=O)OCC(F)(F)F
InChIInChI=1S/C10H9F3O2S/c1-7(5-8-3-2-4-16-8)9(14)15-6-10(11,12)13/h2-4H,1,5-6H2
InChIKeyNGDYWHFWLFSXGS-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 52.95
H-Bond Donors ≤ 50
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 2,2,2-trifluoroethyl 2-(thiophen-2-ylmethyl)prop-2-enoate?
The IUPAC name of 2,2,2-trifluoroethyl 2-(thiophen-2-ylmethyl)prop-2-enoate (CID 70568835) is 2,2,2-trifluoroethyl 2-(thiophen-2-ylmethyl)prop-2-enoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-(thiophen-2-ylmethyl)prop-2-enoate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-(thiophen-2-ylmethyl)prop-2-enoate is C=C(Cc1cccs1)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-(thiophen-2-ylmethyl)prop-2-enoate?
The InChIKey is NGDYWHFWLFSXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2S/c1-7(5-8-3-2-4-16-8)9(14)15-6-10(11,12)13/h2-4H,1,5-6H2.
What are the key properties of 2,2,2-trifluoroethyl 2-(thiophen-2-ylmethyl)prop-2-enoate?
2,2,2-trifluoroethyl 2-(thiophen-2-ylmethyl)prop-2-enoate has a molecular weight of 250.24 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-(thiophen-2-ylmethyl)prop-2-enoate is sourced from PubChem (CID 70568835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).