4-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]butanoic acid

C13H15FO4 — CID 117388533

IUPAC4-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]butanoic acid
SMILESCC(F)c1cc(CCCC(=O)O)c2c(c1)OCO2
InChIInChI=1S/C13H15FO4/c1-8(14)10-5-9(3-2-4-12(15)16)13-11(6-10)17-7-18-13/h5-6,8H,2-4,7H2,1H3,(H,15,16)
InChIKeyVFDUDNBBEBBMMN-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.85
Rot. Bonds5

About 4-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]butanoic acid

4-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]butanoic acid (PubChem CID 117388533) has the molecular formula C13H15FO4 and a molecular weight of 254.26 g/mol. Its IUPAC name is 4-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]butanoic acid
PubChem CID117388533
Molecular FormulaC13H15FO4
Molecular Weight254.26 g/mol
Exact Mass254.10
IUPAC Name4-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]butanoic acid
SMILESCC(F)c1cc(CCCC(=O)O)c2c(c1)OCO2
InChIInChI=1S/C13H15FO4/c1-8(14)10-5-9(3-2-4-12(15)16)13-11(6-10)17-7-18-13/h5-6,8H,2-4,7H2,1H3,(H,15,16)
InChIKeyVFDUDNBBEBBMMN-UHFFFAOYSA-N
XLogP2.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]acetic acid
CID 84693299
4-(6-hydroxy-1,3-benzodioxol-4-yl)butanoic acid
CID 117321368
3-amino-3-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]propanoic acid
CID 117390641
O-[2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]ethyl]hydroxylamine
CID 117326465
1-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-one
CID 84700657
2-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]acetic acid
CID 117419408
2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]acetonitrile
CID 84779364
4-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)butanoic acid
CID 117394975
4-(5,6-dimethyl-1,3-benzodioxol-4-yl)butanoic acid
CID 117344729
4-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117400199
1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanone
CID 84701165
4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117434316

Frequently Asked Questions

What is the IUPAC name of 4-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]butanoic acid?
The IUPAC name of 4-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]butanoic acid (CID 117388533) is 4-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]butanoic acid.
What is the SMILES notation for 4-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]butanoic acid?
The canonical SMILES for 4-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]butanoic acid is CC(F)c1cc(CCCC(=O)O)c2c(c1)OCO2.
What is the InChIKey of 4-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]butanoic acid?
The InChIKey is VFDUDNBBEBBMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO4/c1-8(14)10-5-9(3-2-4-12(15)16)13-11(6-10)17-7-18-13/h5-6,8H,2-4,7H2,1H3,(H,15,16).
What are the key properties of 4-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]butanoic acid?
4-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]butanoic acid has a molecular weight of 254.26 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]butanoic acid is sourced from PubChem (CID 117388533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).