3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanoic acid

C9H7F3O4 — CID 170873595

IUPAC3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanoic acid
SMILESCc1cc(C(=O)CC(=O)O)c(C(F)(F)F)o1
InChIInChI=1S/C9H7F3O4/c1-4-2-5(6(13)3-7(14)15)8(16-4)9(10,11)12/h2H,3H2,1H3,(H,14,15)
InChIKeyZHGFXIXOJKQXJI-UHFFFAOYSA-N
MW236.14 g/mol
LogP2.26
Rot. Bonds3

About 3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanoic acid

3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanoic acid (PubChem CID 170873595) has the molecular formula C9H7F3O4 and a molecular weight of 236.14 g/mol. Its IUPAC name is 3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanoic acid
PubChem CID170873595
Molecular FormulaC9H7F3O4
Molecular Weight236.14 g/mol
Exact Mass236.03
IUPAC Name3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanoic acid
SMILESCc1cc(C(=O)CC(=O)O)c(C(F)(F)F)o1
InChIInChI=1S/C9H7F3O4/c1-4-2-5(6(13)3-7(14)15)8(16-4)9(10,11)12/h2H,3H2,1H3,(H,14,15)
InChIKeyZHGFXIXOJKQXJI-UHFFFAOYSA-N
XLogP2.26
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.14
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanenitrile
CID 2775642
(4-methylphenyl)methyl 5-methyl-2-(trifluoromethyl)furan-3-carboxylate
CID 139764396
2-[(2,5-dimethylfuran-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78990637
1-(2,5-dimethylfuran-3-yl)-3-phenylpropane-1,3-dione
CID 43321269
methyl 3-(2,5-dimethylfuran-3-yl)-3-oxopropanoate
CID 79679462
dimethyl 5-(trifluoromethyl)furan-2,4-dicarboxylate
CID 133062247
3-(2,3-difluoro-4-methylphenyl)-3-oxopropanoic acid
CID 170887172
N-[(1R,2S,3R,5R)-2,3-dihydroxy-5-pyrimidin-5-ylcyclopentyl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide
CID 71693957
[(3S)-1-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperidin-3-yl] N,N-dimethylcarbamate
CID 164635389
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethylfuran-3-carboxylate
CID 4148887
1-(2,5-dimethylfuran-3-yl)-2-(methylamino)ethanone
CID 96737699
1,3-bis[2-methyl-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 57301024

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanoic acid (CID 170873595) is 3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanoic acid is Cc1cc(C(=O)CC(=O)O)c(C(F)(F)F)o1.
What is the InChIKey of 3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanoic acid?
The InChIKey is ZHGFXIXOJKQXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O4/c1-4-2-5(6(13)3-7(14)15)8(16-4)9(10,11)12/h2H,3H2,1H3,(H,14,15).
What are the key properties of 3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanoic acid?
3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanoic acid has a molecular weight of 236.14 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanoic acid is sourced from PubChem (CID 170873595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).