1-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethanone

C21H16F4O3S — CID 58615719

IUPAC1-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethanone
SMILESCOc1ccc(-c2cccs2)c(OC)c1C(=O)Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C21H16F4O3S/c1-27-17-9-8-12(18-7-4-10-29-18)20(28-2)19(17)16(26)11-13-14(21(23,24)25)5-3-6-15(13)22/h3-10H,11H2,1-2H3
InChIKeyVWYSUBCYMYGUJB-UHFFFAOYSA-N
MW424.42 g/mol
LogP6.02
Rot. Bonds6

About 1-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethanone

1-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethanone (PubChem CID 58615719) has the molecular formula C21H16F4O3S and a molecular weight of 424.42 g/mol. Its IUPAC name is 1-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethanone
PubChem CID58615719
Molecular FormulaC21H16F4O3S
Molecular Weight424.42 g/mol
Exact Mass424.08
IUPAC Name1-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethanone
SMILESCOc1ccc(-c2cccs2)c(OC)c1C(=O)Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C21H16F4O3S/c1-27-17-9-8-12(18-7-4-10-29-18)20(28-2)19(17)16(26)11-13-14(21(23,24)25)5-3-6-15(13)22/h3-10H,11H2,1-2H3
InChIKeyVWYSUBCYMYGUJB-UHFFFAOYSA-N
XLogP6.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.42
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethanone (CID 58615719) is 1-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethanone is COc1ccc(-c2cccs2)c(OC)c1C(=O)Cc1c(F)cccc1C(F)(F)F.
What is the InChIKey of 1-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethanone?
The InChIKey is VWYSUBCYMYGUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4O3S/c1-27-17-9-8-12(18-7-4-10-29-18)20(28-2)19(17)16(26)11-13-14(21(23,24)25)5-3-6-15(13)22/h3-10H,11H2,1-2H3.
What are the key properties of 1-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethanone?
1-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethanone has a molecular weight of 424.42 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58615719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).