3-(4-fluorophenyl)-3-hydroxy-2-[[5-(trifluoromethyl)furan-2-yl]methyl]propanoate

C15H11F4O4- — CID 22261401

IUPAC3-(4-fluorophenyl)-3-hydroxy-2-[[5-(trifluoromethyl)furan-2-yl]methyl]propanoate
SMILESO=C([O-])C(Cc1ccc(C(F)(F)F)o1)C(O)c1ccc(F)cc1
InChIInChI=1S/C15H12F4O4/c16-9-3-1-8(2-4-9)13(20)11(14(21)22)7-10-5-6-12(23-10)15(17,18)19/h1-6,11,13,20H,7H2,(H,21,22)/p-1
InChIKeyPTIKVCRZAFTIKR-UHFFFAOYSA-M
MW331.24 g/mol
LogP2.08
Rot. Bonds5

About 3-(4-fluorophenyl)-3-hydroxy-2-[[5-(trifluoromethyl)furan-2-yl]methyl]propanoate

3-(4-fluorophenyl)-3-hydroxy-2-[[5-(trifluoromethyl)furan-2-yl]methyl]propanoate (PubChem CID 22261401) has the molecular formula C15H11F4O4- and a molecular weight of 331.24 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-hydroxy-2-[[5-(trifluoromethyl)furan-2-yl]methyl]propanoate.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-hydroxy-2-[[5-(trifluoromethyl)furan-2-yl]methyl]propanoate
PubChem CID22261401
Molecular FormulaC15H11F4O4-
Molecular Weight331.24 g/mol
Exact Mass331.06
IUPAC Name3-(4-fluorophenyl)-3-hydroxy-2-[[5-(trifluoromethyl)furan-2-yl]methyl]propanoate
SMILESO=C([O-])C(Cc1ccc(C(F)(F)F)o1)C(O)c1ccc(F)cc1
InChIInChI=1S/C15H12F4O4/c16-9-3-1-8(2-4-9)13(20)11(14(21)22)7-10-5-6-12(23-10)15(17,18)19/h1-6,11,13,20H,7H2,(H,21,22)/p-1
InChIKeyPTIKVCRZAFTIKR-UHFFFAOYSA-M
XLogP2.08
TPSA73.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(4-fluorophenyl)-3-hydroxy-2-[[5-(trifluoromethyl)furan-2-yl]methyl]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-hydroxy-2-[[5-(trifluoromethyl)furan-2-yl]methyl]propanoate?
The IUPAC name of 3-(4-fluorophenyl)-3-hydroxy-2-[[5-(trifluoromethyl)furan-2-yl]methyl]propanoate (CID 22261401) is 3-(4-fluorophenyl)-3-hydroxy-2-[[5-(trifluoromethyl)furan-2-yl]methyl]propanoate.
What is the SMILES notation for 3-(4-fluorophenyl)-3-hydroxy-2-[[5-(trifluoromethyl)furan-2-yl]methyl]propanoate?
The canonical SMILES for 3-(4-fluorophenyl)-3-hydroxy-2-[[5-(trifluoromethyl)furan-2-yl]methyl]propanoate is O=C([O-])C(Cc1ccc(C(F)(F)F)o1)C(O)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-3-hydroxy-2-[[5-(trifluoromethyl)furan-2-yl]methyl]propanoate?
The InChIKey is PTIKVCRZAFTIKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12F4O4/c16-9-3-1-8(2-4-9)13(20)11(14(21)22)7-10-5-6-12(23-10)15(17,18)19/h1-6,11,13,20H,7H2,(H,21,22)/p-1.
What are the key properties of 3-(4-fluorophenyl)-3-hydroxy-2-[[5-(trifluoromethyl)furan-2-yl]methyl]propanoate?
3-(4-fluorophenyl)-3-hydroxy-2-[[5-(trifluoromethyl)furan-2-yl]methyl]propanoate has a molecular weight of 331.24 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-hydroxy-2-[[5-(trifluoromethyl)furan-2-yl]methyl]propanoate is sourced from PubChem (CID 22261401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).