2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]furan-3-one

C13H11F3O2 — CID 15175266

IUPAC2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]furan-3-one
SMILESCC1(C)OC(c2ccc(C(F)(F)F)cc2)=CC1=O
InChIInChI=1S/C13H11F3O2/c1-12(2)11(17)7-10(18-12)8-3-5-9(6-4-8)13(14,15)16/h3-7H,1-2H3
InChIKeyJQKRPXRDXGITQI-UHFFFAOYSA-N
MW256.22 g/mol
LogP3.42
Rot. Bonds1

About 2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]furan-3-one

2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]furan-3-one (PubChem CID 15175266) has the molecular formula C13H11F3O2 and a molecular weight of 256.22 g/mol. Its IUPAC name is 2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]furan-3-one.

Molecular Properties

Compound Name2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]furan-3-one
PubChem CID15175266
Molecular FormulaC13H11F3O2
Molecular Weight256.22 g/mol
Exact Mass256.07
IUPAC Name2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]furan-3-one
SMILESCC1(C)OC(c2ccc(C(F)(F)F)cc2)=CC1=O
InChIInChI=1S/C13H11F3O2/c1-12(2)11(17)7-10(18-12)8-3-5-9(6-4-8)13(14,15)16/h3-7H,1-2H3
InChIKeyJQKRPXRDXGITQI-UHFFFAOYSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]furan-3-one?
The IUPAC name of 2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]furan-3-one (CID 15175266) is 2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]furan-3-one.
What is the SMILES notation for 2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]furan-3-one?
The canonical SMILES for 2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]furan-3-one is CC1(C)OC(c2ccc(C(F)(F)F)cc2)=CC1=O.
What is the InChIKey of 2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]furan-3-one?
The InChIKey is JQKRPXRDXGITQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O2/c1-12(2)11(17)7-10(18-12)8-3-5-9(6-4-8)13(14,15)16/h3-7H,1-2H3.
What are the key properties of 2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]furan-3-one?
2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]furan-3-one has a molecular weight of 256.22 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]furan-3-one is sourced from PubChem (CID 15175266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).