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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Related Compounds

4-[6-methyl-2-oxo-3-[4-(trifluoromethyl)phenyl]pyran-4-yl]-N-phenylbenzenesulfonamide
CID 10206362
6-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyridin-2-one
CID 133091914
1-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzene
CID 59630308
2-methyl-7-(trifluoromethyl)chromen-4-one
CID 125486339
6-methyl-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenoxy]pyran-4-one
CID 11281693
1-chloro-2-(4-methylphenyl)-4-(trifluoromethyl)benzene
CID 162568601
2,2,7-trimethyl-5-[4-(trifluoromethyl)phenyl]-1,3-benzodioxin-4-one
CID 170757289
2,7-dihydroxy-3,6-bis[4-(trifluoromethyl)phenyl]fluoren-9-one
CID 145313593
5-[4-(trifluoromethyl)phenyl]-2-benzofuran-1,3-dione
CID 89288630
1-methyl-4-(trifluoromethyl)benzene bromide
CID 158317252
2-[4-(2,5-dimethylfuran-3-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]acetamide
CID 131943288
[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methanamine
CID 121237669

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).