2-(trifluoromethyl)-7-(trifluoromethylsulfonyl)indeno[2,1-d]pyrimidin-9-one

C13H4F6N2O3S — CID 169095265

IUPAC2-(trifluoromethyl)-7-(trifluoromethylsulfonyl)indeno[2,1-d]pyrimidin-9-one
SMILESO=C1c2cc(S(=O)(=O)C(F)(F)F)ccc2-c2cnc(C(F)(F)F)nc21
InChIInChI=1S/C13H4F6N2O3S/c14-12(15,16)11-20-4-8-6-2-1-5(25(23,24)13(17,18)19)3-7(6)10(22)9(8)21-11/h1-4H
InChIKeyHHZIPQQELUVMAE-UHFFFAOYSA-N
MW382.24 g/mol
LogP3.00
Rot. Bonds1

About 2-(trifluoromethyl)-7-(trifluoromethylsulfonyl)indeno[2,1-d]pyrimidin-9-one

2-(trifluoromethyl)-7-(trifluoromethylsulfonyl)indeno[2,1-d]pyrimidin-9-one (PubChem CID 169095265) has the molecular formula C13H4F6N2O3S and a molecular weight of 382.24 g/mol. Its IUPAC name is 2-(trifluoromethyl)-7-(trifluoromethylsulfonyl)indeno[2,1-d]pyrimidin-9-one.

Molecular Properties

Compound Name2-(trifluoromethyl)-7-(trifluoromethylsulfonyl)indeno[2,1-d]pyrimidin-9-one
PubChem CID169095265
Molecular FormulaC13H4F6N2O3S
Molecular Weight382.24 g/mol
Exact Mass381.98
IUPAC Name2-(trifluoromethyl)-7-(trifluoromethylsulfonyl)indeno[2,1-d]pyrimidin-9-one
SMILESO=C1c2cc(S(=O)(=O)C(F)(F)F)ccc2-c2cnc(C(F)(F)F)nc21
InChIInChI=1S/C13H4F6N2O3S/c14-12(15,16)11-20-4-8-6-2-1-5(25(23,24)13(17,18)19)3-7(6)10(22)9(8)21-11/h1-4H
InChIKeyHHZIPQQELUVMAE-UHFFFAOYSA-N
XLogP3.00
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-7-(trifluoromethylsulfonyl)indeno[2,1-d]pyrimidin-9-one?
The IUPAC name of 2-(trifluoromethyl)-7-(trifluoromethylsulfonyl)indeno[2,1-d]pyrimidin-9-one (CID 169095265) is 2-(trifluoromethyl)-7-(trifluoromethylsulfonyl)indeno[2,1-d]pyrimidin-9-one.
What is the SMILES notation for 2-(trifluoromethyl)-7-(trifluoromethylsulfonyl)indeno[2,1-d]pyrimidin-9-one?
The canonical SMILES for 2-(trifluoromethyl)-7-(trifluoromethylsulfonyl)indeno[2,1-d]pyrimidin-9-one is O=C1c2cc(S(=O)(=O)C(F)(F)F)ccc2-c2cnc(C(F)(F)F)nc21.
What is the InChIKey of 2-(trifluoromethyl)-7-(trifluoromethylsulfonyl)indeno[2,1-d]pyrimidin-9-one?
The InChIKey is HHZIPQQELUVMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4F6N2O3S/c14-12(15,16)11-20-4-8-6-2-1-5(25(23,24)13(17,18)19)3-7(6)10(22)9(8)21-11/h1-4H.
What are the key properties of 2-(trifluoromethyl)-7-(trifluoromethylsulfonyl)indeno[2,1-d]pyrimidin-9-one?
2-(trifluoromethyl)-7-(trifluoromethylsulfonyl)indeno[2,1-d]pyrimidin-9-one has a molecular weight of 382.24 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-7-(trifluoromethylsulfonyl)indeno[2,1-d]pyrimidin-9-one is sourced from PubChem (CID 169095265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).