4,4-difluoro-1-thiophen-2-yl-3-(trifluoromethyl)but-3-en-1-one

C9H5F5OS — CID 10978058

IUPAC4,4-difluoro-1-thiophen-2-yl-3-(trifluoromethyl)but-3-en-1-one
SMILESO=C(CC(=C(F)F)C(F)(F)F)c1cccs1
InChIInChI=1S/C9H5F5OS/c10-8(11)5(9(12,13)14)4-6(15)7-2-1-3-16-7/h1-3H,4H2
InChIKeyHBMVMSPMDYROSX-UHFFFAOYSA-N
MW256.19 g/mol
LogP4.03
Rot. Bonds3

About 4,4-difluoro-1-thiophen-2-yl-3-(trifluoromethyl)but-3-en-1-one

4,4-difluoro-1-thiophen-2-yl-3-(trifluoromethyl)but-3-en-1-one (PubChem CID 10978058) has the molecular formula C9H5F5OS and a molecular weight of 256.19 g/mol. Its IUPAC name is 4,4-difluoro-1-thiophen-2-yl-3-(trifluoromethyl)but-3-en-1-one.

Molecular Properties

Compound Name4,4-difluoro-1-thiophen-2-yl-3-(trifluoromethyl)but-3-en-1-one
PubChem CID10978058
Molecular FormulaC9H5F5OS
Molecular Weight256.19 g/mol
Exact Mass256.00
IUPAC Name4,4-difluoro-1-thiophen-2-yl-3-(trifluoromethyl)but-3-en-1-one
SMILESO=C(CC(=C(F)F)C(F)(F)F)c1cccs1
InChIInChI=1S/C9H5F5OS/c10-8(11)5(9(12,13)14)4-6(15)7-2-1-3-16-7/h1-3H,4H2
InChIKeyHBMVMSPMDYROSX-UHFFFAOYSA-N
XLogP4.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-thiophen-2-yl-3-(trifluoromethyl)but-3-en-1-one?
The IUPAC name of 4,4-difluoro-1-thiophen-2-yl-3-(trifluoromethyl)but-3-en-1-one (CID 10978058) is 4,4-difluoro-1-thiophen-2-yl-3-(trifluoromethyl)but-3-en-1-one.
What is the SMILES notation for 4,4-difluoro-1-thiophen-2-yl-3-(trifluoromethyl)but-3-en-1-one?
The canonical SMILES for 4,4-difluoro-1-thiophen-2-yl-3-(trifluoromethyl)but-3-en-1-one is O=C(CC(=C(F)F)C(F)(F)F)c1cccs1.
What is the InChIKey of 4,4-difluoro-1-thiophen-2-yl-3-(trifluoromethyl)but-3-en-1-one?
The InChIKey is HBMVMSPMDYROSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F5OS/c10-8(11)5(9(12,13)14)4-6(15)7-2-1-3-16-7/h1-3H,4H2.
What are the key properties of 4,4-difluoro-1-thiophen-2-yl-3-(trifluoromethyl)but-3-en-1-one?
4,4-difluoro-1-thiophen-2-yl-3-(trifluoromethyl)but-3-en-1-one has a molecular weight of 256.19 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-thiophen-2-yl-3-(trifluoromethyl)but-3-en-1-one is sourced from PubChem (CID 10978058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).