1,1,1-trifluoro-3-(thiophen-2-ylmethyl)pentane-2,4-dione

C10H9F3O2S — CID 69293878

IUPAC1,1,1-trifluoro-3-(thiophen-2-ylmethyl)pentane-2,4-dione
SMILESCC(=O)C(Cc1cccs1)C(=O)C(F)(F)F
InChIInChI=1S/C10H9F3O2S/c1-6(14)8(9(15)10(11,12)13)5-7-3-2-4-16-7/h2-4,8H,5H2,1H3
InChIKeyCSPCRNRIYPIVIB-UHFFFAOYSA-N
MW250.24 g/mol
LogP2.63
Rot. Bonds4

About 1,1,1-trifluoro-3-(thiophen-2-ylmethyl)pentane-2,4-dione

1,1,1-trifluoro-3-(thiophen-2-ylmethyl)pentane-2,4-dione (PubChem CID 69293878) has the molecular formula C10H9F3O2S and a molecular weight of 250.24 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(thiophen-2-ylmethyl)pentane-2,4-dione.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(thiophen-2-ylmethyl)pentane-2,4-dione
PubChem CID69293878
Molecular FormulaC10H9F3O2S
Molecular Weight250.24 g/mol
Exact Mass250.03
IUPAC Name1,1,1-trifluoro-3-(thiophen-2-ylmethyl)pentane-2,4-dione
SMILESCC(=O)C(Cc1cccs1)C(=O)C(F)(F)F
InChIInChI=1S/C10H9F3O2S/c1-6(14)8(9(15)10(11,12)13)5-7-3-2-4-16-7/h2-4,8H,5H2,1H3
InChIKeyCSPCRNRIYPIVIB-UHFFFAOYSA-N
XLogP2.63
TPSA34.14 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 ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(thiophen-2-ylmethyl)pentane-2,4-dione?
The IUPAC name of 1,1,1-trifluoro-3-(thiophen-2-ylmethyl)pentane-2,4-dione (CID 69293878) is 1,1,1-trifluoro-3-(thiophen-2-ylmethyl)pentane-2,4-dione.
What is the SMILES notation for 1,1,1-trifluoro-3-(thiophen-2-ylmethyl)pentane-2,4-dione?
The canonical SMILES for 1,1,1-trifluoro-3-(thiophen-2-ylmethyl)pentane-2,4-dione is CC(=O)C(Cc1cccs1)C(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(thiophen-2-ylmethyl)pentane-2,4-dione?
The InChIKey is CSPCRNRIYPIVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2S/c1-6(14)8(9(15)10(11,12)13)5-7-3-2-4-16-7/h2-4,8H,5H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-(thiophen-2-ylmethyl)pentane-2,4-dione?
1,1,1-trifluoro-3-(thiophen-2-ylmethyl)pentane-2,4-dione has a molecular weight of 250.24 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(thiophen-2-ylmethyl)pentane-2,4-dione is sourced from PubChem (CID 69293878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).