1-thiophen-2-yl-2-(trifluoromethyl)prop-2-en-1-one

C8H5F3OS — CID 102253966

IUPAC1-thiophen-2-yl-2-(trifluoromethyl)prop-2-en-1-one
SMILESC=C(C(=O)c1cccs1)C(F)(F)F
InChIInChI=1S/C8H5F3OS/c1-5(8(9,10)11)7(12)6-3-2-4-13-6/h2-4H,1H2
InChIKeyPCRXPSODASNFCY-UHFFFAOYSA-N
MW206.19 g/mol
LogP3.05
Rot. Bonds2

About 1-thiophen-2-yl-2-(trifluoromethyl)prop-2-en-1-one

1-thiophen-2-yl-2-(trifluoromethyl)prop-2-en-1-one (PubChem CID 102253966) has the molecular formula C8H5F3OS and a molecular weight of 206.19 g/mol. Its IUPAC name is 1-thiophen-2-yl-2-(trifluoromethyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-thiophen-2-yl-2-(trifluoromethyl)prop-2-en-1-one
PubChem CID102253966
Molecular FormulaC8H5F3OS
Molecular Weight206.19 g/mol
Exact Mass206.00
IUPAC Name1-thiophen-2-yl-2-(trifluoromethyl)prop-2-en-1-one
SMILESC=C(C(=O)c1cccs1)C(F)(F)F
InChIInChI=1S/C8H5F3OS/c1-5(8(9,10)11)7(12)6-3-2-4-13-6/h2-4H,1H2
InChIKeyPCRXPSODASNFCY-UHFFFAOYSA-N
XLogP3.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-thiophen-2-yl-2-(trifluoromethyl)prop-2-en-1-one?
The IUPAC name of 1-thiophen-2-yl-2-(trifluoromethyl)prop-2-en-1-one (CID 102253966) is 1-thiophen-2-yl-2-(trifluoromethyl)prop-2-en-1-one.
What is the SMILES notation for 1-thiophen-2-yl-2-(trifluoromethyl)prop-2-en-1-one?
The canonical SMILES for 1-thiophen-2-yl-2-(trifluoromethyl)prop-2-en-1-one is C=C(C(=O)c1cccs1)C(F)(F)F.
What is the InChIKey of 1-thiophen-2-yl-2-(trifluoromethyl)prop-2-en-1-one?
The InChIKey is PCRXPSODASNFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3OS/c1-5(8(9,10)11)7(12)6-3-2-4-13-6/h2-4H,1H2.
What are the key properties of 1-thiophen-2-yl-2-(trifluoromethyl)prop-2-en-1-one?
1-thiophen-2-yl-2-(trifluoromethyl)prop-2-en-1-one has a molecular weight of 206.19 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-yl-2-(trifluoromethyl)prop-2-en-1-one is sourced from PubChem (CID 102253966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).