2,2,2-trifluoro-1-[2-phenyl-3-(trifluoromethyl)thieno[3,2-h]quinolin-5-yl]ethanone

C20H9F6NOS — CID 11811950

IUPAC2,2,2-trifluoro-1-[2-phenyl-3-(trifluoromethyl)thieno[3,2-h]quinolin-5-yl]ethanone
SMILESO=C(c1cc2c(C(F)(F)F)c(-c3ccccc3)sc2c2ncccc12)C(F)(F)F
InChIInChI=1S/C20H9F6NOS/c21-19(22,23)14-13-9-12(18(28)20(24,25)26)11-7-4-8-27-15(11)17(13)29-16(14)10-5-2-1-3-6-10/h1-9H
InChIKeyJJBILBSUEPVRIE-UHFFFAOYSA-N
MW425.35 g/mol
LogP6.88
Rot. Bonds2

About 2,2,2-trifluoro-1-[2-phenyl-3-(trifluoromethyl)thieno[3,2-h]quinolin-5-yl]ethanone

2,2,2-trifluoro-1-[2-phenyl-3-(trifluoromethyl)thieno[3,2-h]quinolin-5-yl]ethanone (PubChem CID 11811950) has the molecular formula C20H9F6NOS and a molecular weight of 425.35 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2-phenyl-3-(trifluoromethyl)thieno[3,2-h]quinolin-5-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[2-phenyl-3-(trifluoromethyl)thieno[3,2-h]quinolin-5-yl]ethanone
PubChem CID11811950
Molecular FormulaC20H9F6NOS
Molecular Weight425.35 g/mol
Exact Mass425.03
IUPAC Name2,2,2-trifluoro-1-[2-phenyl-3-(trifluoromethyl)thieno[3,2-h]quinolin-5-yl]ethanone
SMILESO=C(c1cc2c(C(F)(F)F)c(-c3ccccc3)sc2c2ncccc12)C(F)(F)F
InChIInChI=1S/C20H9F6NOS/c21-19(22,23)14-13-9-12(18(28)20(24,25)26)11-7-4-8-27-15(11)17(13)29-16(14)10-5-2-1-3-6-10/h1-9H
InChIKeyJJBILBSUEPVRIE-UHFFFAOYSA-N
XLogP6.88
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.35
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[2-phenyl-3-(trifluoromethyl)thieno[3,2-h]quinolin-5-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[2-phenyl-3-(trifluoromethyl)thieno[3,2-h]quinolin-5-yl]ethanone (CID 11811950) is 2,2,2-trifluoro-1-[2-phenyl-3-(trifluoromethyl)thieno[3,2-h]quinolin-5-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[2-phenyl-3-(trifluoromethyl)thieno[3,2-h]quinolin-5-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[2-phenyl-3-(trifluoromethyl)thieno[3,2-h]quinolin-5-yl]ethanone is O=C(c1cc2c(C(F)(F)F)c(-c3ccccc3)sc2c2ncccc12)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[2-phenyl-3-(trifluoromethyl)thieno[3,2-h]quinolin-5-yl]ethanone?
The InChIKey is JJBILBSUEPVRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9F6NOS/c21-19(22,23)14-13-9-12(18(28)20(24,25)26)11-7-4-8-27-15(11)17(13)29-16(14)10-5-2-1-3-6-10/h1-9H.
What are the key properties of 2,2,2-trifluoro-1-[2-phenyl-3-(trifluoromethyl)thieno[3,2-h]quinolin-5-yl]ethanone?
2,2,2-trifluoro-1-[2-phenyl-3-(trifluoromethyl)thieno[3,2-h]quinolin-5-yl]ethanone has a molecular weight of 425.35 g/mol, XLogP of 6.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[2-phenyl-3-(trifluoromethyl)thieno[3,2-h]quinolin-5-yl]ethanone is sourced from PubChem (CID 11811950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).