4-(8-fluoro-4H-1,3-benzodioxin-6-yl)butanoic acid

C12H13FO4 — CID 83898817

IUPAC4-(8-fluoro-4H-1,3-benzodioxin-6-yl)butanoic acid
SMILESO=C(O)CCCc1cc(F)c2c(c1)COCO2
InChIInChI=1S/C12H13FO4/c13-10-5-8(2-1-3-11(14)15)4-9-6-16-7-17-12(9)10/h4-5H,1-3,6-7H2,(H,14,15)
InChIKeyPWYRJEXQSADWFE-UHFFFAOYSA-N
MW240.23 g/mol
LogP2.10
Rot. Bonds4

About 4-(8-fluoro-4H-1,3-benzodioxin-6-yl)butanoic acid

4-(8-fluoro-4H-1,3-benzodioxin-6-yl)butanoic acid (PubChem CID 83898817) has the molecular formula C12H13FO4 and a molecular weight of 240.23 g/mol. Its IUPAC name is 4-(8-fluoro-4H-1,3-benzodioxin-6-yl)butanoic acid.

Molecular Properties

Compound Name4-(8-fluoro-4H-1,3-benzodioxin-6-yl)butanoic acid
PubChem CID83898817
Molecular FormulaC12H13FO4
Molecular Weight240.23 g/mol
Exact Mass240.08
IUPAC Name4-(8-fluoro-4H-1,3-benzodioxin-6-yl)butanoic acid
SMILESO=C(O)CCCc1cc(F)c2c(c1)COCO2
InChIInChI=1S/C12H13FO4/c13-10-5-8(2-1-3-11(14)15)4-9-6-16-7-17-12(9)10/h4-5H,1-3,6-7H2,(H,14,15)
InChIKeyPWYRJEXQSADWFE-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

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Related Compounds

2-(8-fluoro-4H-1,3-benzodioxin-6-yl)acetic acid
CID 83885706
2-(8-fluoro-4H-1,3-benzodioxin-6-yl)ethanamine
CID 83880036
4-(3,5-difluoro-4-hydroxyphenyl)butanoic acid
CID 117307682
5-[3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]pentanoic acid
CID 139921820
4-(6-fluoro-4H-1,3-benzodioxin-5-yl)butanoic acid
CID 117352753
4-(7-fluoro-1-methyl-2-oxo-3H-indol-5-yl)butanoic acid
CID 117380669
4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid
CID 117367788
8-(3,5-difluoro-4-hydroxyphenyl)octanoic acid
CID 70316080
4-(6-hydroxy-1,3-benzodioxol-4-yl)butanoic acid
CID 117321368
4-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]butanoic acid
CID 117429053
4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butanoic acid
CID 117388535
1-(8-bromo-4H-1,3-benzodioxin-6-yl)propan-2-one
CID 83903509

Frequently Asked Questions

What is the IUPAC name of 4-(8-fluoro-4H-1,3-benzodioxin-6-yl)butanoic acid?
The IUPAC name of 4-(8-fluoro-4H-1,3-benzodioxin-6-yl)butanoic acid (CID 83898817) is 4-(8-fluoro-4H-1,3-benzodioxin-6-yl)butanoic acid.
What is the SMILES notation for 4-(8-fluoro-4H-1,3-benzodioxin-6-yl)butanoic acid?
The canonical SMILES for 4-(8-fluoro-4H-1,3-benzodioxin-6-yl)butanoic acid is O=C(O)CCCc1cc(F)c2c(c1)COCO2.
What is the InChIKey of 4-(8-fluoro-4H-1,3-benzodioxin-6-yl)butanoic acid?
The InChIKey is PWYRJEXQSADWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4/c13-10-5-8(2-1-3-11(14)15)4-9-6-16-7-17-12(9)10/h4-5H,1-3,6-7H2,(H,14,15).
What are the key properties of 4-(8-fluoro-4H-1,3-benzodioxin-6-yl)butanoic acid?
4-(8-fluoro-4H-1,3-benzodioxin-6-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-(8-fluoro-4H-1,3-benzodioxin-6-yl)butanoic acid is sourced from PubChem (CID 83898817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).