4-(6-fluoro-4H-1,3-benzodioxin-5-yl)butanoic acid

C12H13FO4 — CID 117352753

IUPAC4-(6-fluoro-4H-1,3-benzodioxin-5-yl)butanoic acid
SMILESO=C(O)CCCc1c(F)ccc2c1COCO2
InChIInChI=1S/C12H13FO4/c13-10-4-5-11-9(6-16-7-17-11)8(10)2-1-3-12(14)15/h4-5H,1-3,6-7H2,(H,14,15)
InChIKeyHYSNBVRBTFPHGT-UHFFFAOYSA-N
MW240.23 g/mol
LogP2.10
Rot. Bonds4

About 4-(6-fluoro-4H-1,3-benzodioxin-5-yl)butanoic acid

4-(6-fluoro-4H-1,3-benzodioxin-5-yl)butanoic acid (PubChem CID 117352753) has the molecular formula C12H13FO4 and a molecular weight of 240.23 g/mol. Its IUPAC name is 4-(6-fluoro-4H-1,3-benzodioxin-5-yl)butanoic acid.

Molecular Properties

Compound Name4-(6-fluoro-4H-1,3-benzodioxin-5-yl)butanoic acid
PubChem CID117352753
Molecular FormulaC12H13FO4
Molecular Weight240.23 g/mol
Exact Mass240.08
IUPAC Name4-(6-fluoro-4H-1,3-benzodioxin-5-yl)butanoic acid
SMILESO=C(O)CCCc1c(F)ccc2c1COCO2
InChIInChI=1S/C12H13FO4/c13-10-4-5-11-9(6-16-7-17-11)8(10)2-1-3-12(14)15/h4-5H,1-3,6-7H2,(H,14,15)
InChIKeyHYSNBVRBTFPHGT-UHFFFAOYSA-N
XLogP2.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(6-fluoro-4H-1,3-benzodioxin-5-yl)butanoic 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-(6-chloro-4H-1,3-benzodioxin-5-yl)butanoic acid
CID 117394971
3-(6-fluoro-4H-1,3-benzodioxin-5-yl)propan-1-ol
CID 117302756
1-[(6-fluoro-4H-1,3-benzodioxin-5-yl)methyl]cyclopropan-1-ol
CID 117321540
3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid
CID 84700627
3-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)propanoic acid
CID 117299962
1-(6-fluoro-4H-1,3-benzodioxin-5-yl)-N-methylmethanamine
CID 84667457
4-(8-fluoro-4H-1,3-benzodioxin-6-yl)butanoic acid
CID 83898817
2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)acetic acid
CID 117285919
1-(6-fluoro-4H-1,3-benzodioxin-5-yl)cyclopentane-1-carboxylic acid
CID 117419382
3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propan-1-ol
CID 117321952
4-(5-methoxy-1,3-benzodioxol-4-yl)butanoic acid
CID 117348701
2-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanamine
CID 84709288

Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-4H-1,3-benzodioxin-5-yl)butanoic acid?
The IUPAC name of 4-(6-fluoro-4H-1,3-benzodioxin-5-yl)butanoic acid (CID 117352753) is 4-(6-fluoro-4H-1,3-benzodioxin-5-yl)butanoic acid.
What is the SMILES notation for 4-(6-fluoro-4H-1,3-benzodioxin-5-yl)butanoic acid?
The canonical SMILES for 4-(6-fluoro-4H-1,3-benzodioxin-5-yl)butanoic acid is O=C(O)CCCc1c(F)ccc2c1COCO2.
What is the InChIKey of 4-(6-fluoro-4H-1,3-benzodioxin-5-yl)butanoic acid?
The InChIKey is HYSNBVRBTFPHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4/c13-10-4-5-11-9(6-16-7-17-11)8(10)2-1-3-12(14)15/h4-5H,1-3,6-7H2,(H,14,15).
What are the key properties of 4-(6-fluoro-4H-1,3-benzodioxin-5-yl)butanoic acid?
4-(6-fluoro-4H-1,3-benzodioxin-5-yl)butanoic acid has a molecular weight of 240.23 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-4H-1,3-benzodioxin-5-yl)butanoic acid is sourced from PubChem (CID 117352753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).