3,6-dimethyl-4-[4-(trifluoromethyl)phenyl]pyran-2-one

C14H11F3O2 — CID 25189233

IUPAC3,6-dimethyl-4-[4-(trifluoromethyl)phenyl]pyran-2-one
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)c(C)c(=O)o1
InChIInChI=1S/C14H11F3O2/c1-8-7-12(9(2)13(18)19-8)10-3-5-11(6-4-10)14(15,16)17/h3-7H,1-2H3
InChIKeyODASNAHFFQZFQI-UHFFFAOYSA-N
MW268.23 g/mol
LogP3.94
Rot. Bonds1

About 3,6-dimethyl-4-[4-(trifluoromethyl)phenyl]pyran-2-one

3,6-dimethyl-4-[4-(trifluoromethyl)phenyl]pyran-2-one (PubChem CID 25189233) has the molecular formula C14H11F3O2 and a molecular weight of 268.23 g/mol. Its IUPAC name is 3,6-dimethyl-4-[4-(trifluoromethyl)phenyl]pyran-2-one.

Molecular Properties

Compound Name3,6-dimethyl-4-[4-(trifluoromethyl)phenyl]pyran-2-one
PubChem CID25189233
Molecular FormulaC14H11F3O2
Molecular Weight268.23 g/mol
Exact Mass268.07
IUPAC Name3,6-dimethyl-4-[4-(trifluoromethyl)phenyl]pyran-2-one
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)c(C)c(=O)o1
InChIInChI=1S/C14H11F3O2/c1-8-7-12(9(2)13(18)19-8)10-3-5-11(6-4-10)14(15,16)17/h3-7H,1-2H3
InChIKeyODASNAHFFQZFQI-UHFFFAOYSA-N
XLogP3.94
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-4-[4-(trifluoromethyl)phenyl]pyran-2-one?
The IUPAC name of 3,6-dimethyl-4-[4-(trifluoromethyl)phenyl]pyran-2-one (CID 25189233) is 3,6-dimethyl-4-[4-(trifluoromethyl)phenyl]pyran-2-one.
What is the SMILES notation for 3,6-dimethyl-4-[4-(trifluoromethyl)phenyl]pyran-2-one?
The canonical SMILES for 3,6-dimethyl-4-[4-(trifluoromethyl)phenyl]pyran-2-one is Cc1cc(-c2ccc(C(F)(F)F)cc2)c(C)c(=O)o1.
What is the InChIKey of 3,6-dimethyl-4-[4-(trifluoromethyl)phenyl]pyran-2-one?
The InChIKey is ODASNAHFFQZFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3O2/c1-8-7-12(9(2)13(18)19-8)10-3-5-11(6-4-10)14(15,16)17/h3-7H,1-2H3.
What are the key properties of 3,6-dimethyl-4-[4-(trifluoromethyl)phenyl]pyran-2-one?
3,6-dimethyl-4-[4-(trifluoromethyl)phenyl]pyran-2-one has a molecular weight of 268.23 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-4-[4-(trifluoromethyl)phenyl]pyran-2-one is sourced from PubChem (CID 25189233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).