4-[(3-fluorooxolan-3-yl)methyl]benzoic acid

C12H13FO3 — CID 84725441

IUPAC4-[(3-fluorooxolan-3-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CC2(F)CCOC2)cc1
InChIInChI=1S/C12H13FO3/c13-12(5-6-16-8-12)7-9-1-3-10(4-2-9)11(14)15/h1-4H,5-8H2,(H,14,15)
InChIKeyDJJMSIZXUOYRNY-UHFFFAOYSA-N
MW224.23 g/mol
LogP2.06
Rot. Bonds3

About 4-[(3-fluorooxolan-3-yl)methyl]benzoic acid

4-[(3-fluorooxolan-3-yl)methyl]benzoic acid (PubChem CID 84725441) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is 4-[(3-fluorooxolan-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-fluorooxolan-3-yl)methyl]benzoic acid
PubChem CID84725441
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Name4-[(3-fluorooxolan-3-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CC2(F)CCOC2)cc1
InChIInChI=1S/C12H13FO3/c13-12(5-6-16-8-12)7-9-1-3-10(4-2-9)11(14)15/h1-4H,5-8H2,(H,14,15)
InChIKeyDJJMSIZXUOYRNY-UHFFFAOYSA-N
XLogP2.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[(3-fluorooxolan-3-yl)methyl]benzoic acid 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

4-[(1-fluorocyclobutyl)methyl]benzoic acid
CID 84722629
4-[(3-fluorooxolan-3-yl)methyl]aniline
CID 84720460
4-[(1-fluorocyclooctyl)methyl]benzoic acid
CID 144590205
4-[(3-fluoropiperidin-3-yl)methyl]benzoic acid
CID 105498925
2-[(3-fluorooxolan-3-yl)methyl]phenol
CID 84720722
3,3-difluoro-4-[(4-hydroxyphenyl)methyl]oxane-4-carboxylic acid
CID 84809802
3-[(4-fluorophenyl)methyl]oxolane-3-carboxylic acid
CID 62740795
4-[3-[(5,5-difluorooxepan-4-yl)amino]-3-oxopropyl]benzoic acid
CID 167903896
4-[[(4-ethyloxan-4-yl)amino]methyl]benzoic acid
CID 167827793
4-[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)ethyl]benzoic acid
CID 79694512
4-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid
CID 115294524
1-[3-[(4-fluorooxan-4-yl)methyl]phenyl]ethanone
CID 84727295

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorooxolan-3-yl)methyl]benzoic acid?
The IUPAC name of 4-[(3-fluorooxolan-3-yl)methyl]benzoic acid (CID 84725441) is 4-[(3-fluorooxolan-3-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(3-fluorooxolan-3-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(3-fluorooxolan-3-yl)methyl]benzoic acid is O=C(O)c1ccc(CC2(F)CCOC2)cc1.
What is the InChIKey of 4-[(3-fluorooxolan-3-yl)methyl]benzoic acid?
The InChIKey is DJJMSIZXUOYRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3/c13-12(5-6-16-8-12)7-9-1-3-10(4-2-9)11(14)15/h1-4H,5-8H2,(H,14,15).
What are the key properties of 4-[(3-fluorooxolan-3-yl)methyl]benzoic acid?
4-[(3-fluorooxolan-3-yl)methyl]benzoic acid has a molecular weight of 224.23 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorooxolan-3-yl)methyl]benzoic acid is sourced from PubChem (CID 84725441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).