9-[2-(trifluoromethyl)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

C20H17F3O3 — CID 1034646

IUPAC9-[2-(trifluoromethyl)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESO=C1CCCC2=C1C(c1ccccc1C(F)(F)F)C1=C(CCCC1=O)O2
InChIInChI=1S/C20H17F3O3/c21-20(22,23)12-6-2-1-5-11(12)17-18-13(24)7-3-9-15(18)26-16-10-4-8-14(25)19(16)17/h1-2,5-6,17H,3-4,7-10H2
InChIKeyNGIRNPOURYWPSV-UHFFFAOYSA-N
MW362.35 g/mol
LogP4.83
Rot. Bonds1

About 9-[2-(trifluoromethyl)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

9-[2-(trifluoromethyl)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (PubChem CID 1034646) has the molecular formula C20H17F3O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is 9-[2-(trifluoromethyl)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name9-[2-(trifluoromethyl)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
PubChem CID1034646
Molecular FormulaC20H17F3O3
Molecular Weight362.35 g/mol
Exact Mass362.11
IUPAC Name9-[2-(trifluoromethyl)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESO=C1CCCC2=C1C(c1ccccc1C(F)(F)F)C1=C(CCCC1=O)O2
InChIInChI=1S/C20H17F3O3/c21-20(22,23)12-6-2-1-5-11(12)17-18-13(24)7-3-9-15(18)26-16-10-4-8-14(25)19(16)17/h1-2,5-6,17H,3-4,7-10H2
InChIKeyNGIRNPOURYWPSV-UHFFFAOYSA-N
XLogP4.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(trifluoromethyl)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The IUPAC name of 9-[2-(trifluoromethyl)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (CID 1034646) is 9-[2-(trifluoromethyl)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 9-[2-(trifluoromethyl)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 9-[2-(trifluoromethyl)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is O=C1CCCC2=C1C(c1ccccc1C(F)(F)F)C1=C(CCCC1=O)O2.
What is the InChIKey of 9-[2-(trifluoromethyl)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The InChIKey is NGIRNPOURYWPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3O3/c21-20(22,23)12-6-2-1-5-11(12)17-18-13(24)7-3-9-15(18)26-16-10-4-8-14(25)19(16)17/h1-2,5-6,17H,3-4,7-10H2.
What are the key properties of 9-[2-(trifluoromethyl)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
9-[2-(trifluoromethyl)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione has a molecular weight of 362.35 g/mol, XLogP of 4.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(trifluoromethyl)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 1034646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).