1-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione

C15H11F3O2S — CID 90355459

IUPAC1-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESO=C(CCC(=O)c1ccccc1C(F)(F)F)c1cccs1
InChIInChI=1S/C15H11F3O2S/c16-15(17,18)11-5-2-1-4-10(11)12(19)7-8-13(20)14-6-3-9-21-14/h1-6,9H,7-8H2
InChIKeyFAVVJROZTUFJPS-UHFFFAOYSA-N
MW312.31 g/mol
LogP4.61
Rot. Bonds5

About 1-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione

1-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione (PubChem CID 90355459) has the molecular formula C15H11F3O2S and a molecular weight of 312.31 g/mol. Its IUPAC name is 1-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione.

Molecular Properties

Compound Name1-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione
PubChem CID90355459
Molecular FormulaC15H11F3O2S
Molecular Weight312.31 g/mol
Exact Mass312.04
IUPAC Name1-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESO=C(CCC(=O)c1ccccc1C(F)(F)F)c1cccs1
InChIInChI=1S/C15H11F3O2S/c16-15(17,18)11-5-2-1-4-10(11)12(19)7-8-13(20)14-6-3-9-21-14/h1-6,9H,7-8H2
InChIKeyFAVVJROZTUFJPS-UHFFFAOYSA-N
XLogP4.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione?
The IUPAC name of 1-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione (CID 90355459) is 1-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione.
What is the SMILES notation for 1-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione?
The canonical SMILES for 1-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione is O=C(CCC(=O)c1ccccc1C(F)(F)F)c1cccs1.
What is the InChIKey of 1-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione?
The InChIKey is FAVVJROZTUFJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O2S/c16-15(17,18)11-5-2-1-4-10(11)12(19)7-8-13(20)14-6-3-9-21-14/h1-6,9H,7-8H2.
What are the key properties of 1-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione?
1-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione has a molecular weight of 312.31 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 90355459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).