2-methyl-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one

C12H9F3O2 — CID 506535

IUPAC2-methyl-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one
SMILESCC1C=C(c2ccc(C(F)(F)F)cc2)C(=O)O1
InChIInChI=1S/C12H9F3O2/c1-7-6-10(11(16)17-7)8-2-4-9(5-3-8)12(13,14)15/h2-7H,1H3
InChIKeyPKDRWYXYHZZYHC-UHFFFAOYSA-N
MW242.20 g/mol
LogP3.03
Rot. Bonds1

About 2-methyl-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one

2-methyl-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one (PubChem CID 506535) has the molecular formula C12H9F3O2 and a molecular weight of 242.20 g/mol. Its IUPAC name is 2-methyl-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one.

Molecular Properties

Compound Name2-methyl-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one
PubChem CID506535
Molecular FormulaC12H9F3O2
Molecular Weight242.20 g/mol
Exact Mass242.06
IUPAC Name2-methyl-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one
SMILESCC1C=C(c2ccc(C(F)(F)F)cc2)C(=O)O1
InChIInChI=1S/C12H9F3O2/c1-7-6-10(11(16)17-7)8-2-4-9(5-3-8)12(13,14)15/h2-7H,1H3
InChIKeyPKDRWYXYHZZYHC-UHFFFAOYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-methyl-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Isopropyl Benzoate
CID 13654
Colextran
CID 230181
Ethyl p-toluate
CID 66743
Benzoic acid, 2,4-difluoro-, ethyl ester
CID 2737170
3,4-diphenyl-5H-furan-2-one
CID 344049
Phenylmaleic anhydride
CID 99174
Methyl 4-acetylbenzoate
CID 137990
Methyl 4-(trifluoromethyl)benzoate
CID 520447
Benzoic acid, 4-fluoro-, ethyl ester
CID 67976
Benzoic acid, 2-fluoro-, ethyl ester
CID 67953
Benzoic acid, 2,6-difluoro-, ethyl ester
CID 519631
Benzoic acid, 2,5-difluoro-, ethyl ester
CID 21525436

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one?
The IUPAC name of 2-methyl-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one (CID 506535) is 2-methyl-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one.
What is the SMILES notation for 2-methyl-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one?
The canonical SMILES for 2-methyl-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one is CC1C=C(c2ccc(C(F)(F)F)cc2)C(=O)O1.
What is the InChIKey of 2-methyl-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one?
The InChIKey is PKDRWYXYHZZYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O2/c1-7-6-10(11(16)17-7)8-2-4-9(5-3-8)12(13,14)15/h2-7H,1H3.
What are the key properties of 2-methyl-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one?
2-methyl-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one has a molecular weight of 242.20 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one is sourced from PubChem (CID 506535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).