1-[5-(4-acetylphenyl)thiophen-2-yl]-2,2,2-trifluoroethanone

C14H9F3O2S — CID 44541231

IUPAC1-[5-(4-acetylphenyl)thiophen-2-yl]-2,2,2-trifluoroethanone
SMILESCC(=O)c1ccc(-c2ccc(C(=O)C(F)(F)F)s2)cc1
InChIInChI=1S/C14H9F3O2S/c1-8(18)9-2-4-10(5-3-9)11-6-7-12(20-11)13(19)14(15,16)17/h2-7H,1H3
InChIKeyIPNVIQWEQBZHSK-UHFFFAOYSA-N
MW298.29 g/mol
LogP4.36
Rot. Bonds3

About 1-[5-(4-acetylphenyl)thiophen-2-yl]-2,2,2-trifluoroethanone

1-[5-(4-acetylphenyl)thiophen-2-yl]-2,2,2-trifluoroethanone (PubChem CID 44541231) has the molecular formula C14H9F3O2S and a molecular weight of 298.29 g/mol. Its IUPAC name is 1-[5-(4-acetylphenyl)thiophen-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[5-(4-acetylphenyl)thiophen-2-yl]-2,2,2-trifluoroethanone
PubChem CID44541231
Molecular FormulaC14H9F3O2S
Molecular Weight298.29 g/mol
Exact Mass298.03
IUPAC Name1-[5-(4-acetylphenyl)thiophen-2-yl]-2,2,2-trifluoroethanone
SMILESCC(=O)c1ccc(-c2ccc(C(=O)C(F)(F)F)s2)cc1
InChIInChI=1S/C14H9F3O2S/c1-8(18)9-2-4-10(5-3-9)11-6-7-12(20-11)13(19)14(15,16)17/h2-7H,1H3
InChIKeyIPNVIQWEQBZHSK-UHFFFAOYSA-N
XLogP4.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-acetylphenyl)thiophen-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[5-(4-acetylphenyl)thiophen-2-yl]-2,2,2-trifluoroethanone (CID 44541231) is 1-[5-(4-acetylphenyl)thiophen-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[5-(4-acetylphenyl)thiophen-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[5-(4-acetylphenyl)thiophen-2-yl]-2,2,2-trifluoroethanone is CC(=O)c1ccc(-c2ccc(C(=O)C(F)(F)F)s2)cc1.
What is the InChIKey of 1-[5-(4-acetylphenyl)thiophen-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is IPNVIQWEQBZHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3O2S/c1-8(18)9-2-4-10(5-3-9)11-6-7-12(20-11)13(19)14(15,16)17/h2-7H,1H3.
What are the key properties of 1-[5-(4-acetylphenyl)thiophen-2-yl]-2,2,2-trifluoroethanone?
1-[5-(4-acetylphenyl)thiophen-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 298.29 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-acetylphenyl)thiophen-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 44541231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).