2-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]acetic acid

C14H15FO4 — CID 117419408

IUPAC2-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]acetic acid
SMILESCC(F)c1cc2c(c(C3(CC(=O)O)CC3)c1)OCO2
InChIInChI=1S/C14H15FO4/c1-8(15)9-4-10(13-11(5-9)18-7-19-13)14(2-3-14)6-12(16)17/h4-5,8H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyDLKHVCHFGAFBHW-UHFFFAOYSA-N
MW266.27 g/mol
LogP2.95
Rot. Bonds4

About 2-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]acetic acid

2-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]acetic acid (PubChem CID 117419408) has the molecular formula C14H15FO4 and a molecular weight of 266.27 g/mol. Its IUPAC name is 2-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]acetic acid
PubChem CID117419408
Molecular FormulaC14H15FO4
Molecular Weight266.27 g/mol
Exact Mass266.10
IUPAC Name2-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]acetic acid
SMILESCC(F)c1cc2c(c(C3(CC(=O)O)CC3)c1)OCO2
InChIInChI=1S/C14H15FO4/c1-8(15)9-4-10(13-11(5-9)18-7-19-13)14(2-3-14)6-12(16)17/h4-5,8H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyDLKHVCHFGAFBHW-UHFFFAOYSA-N
XLogP2.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropan-1-ol
CID 117321549
4-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]butanoic acid
CID 117388533
1-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]ethanamine
CID 117381299
3-amino-3-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]propanoic acid
CID 117390641
2-[1-(7-methyl-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
CID 117340161
2-[1-(4-chloro-1,3-benzodioxol-5-yl)cyclopropyl]acetic acid
CID 117389760
1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanone
CID 84701165
2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]acetic acid
CID 84693299
[1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]cyclopentyl]methanamine
CID 117426300
ethyl 2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-oxoacetate
CID 117423972
2-[1-(7-bromo-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
CID 117481526
2-[1-(2-hydroxy-5-propan-2-ylphenyl)cyclopropyl]acetic acid
CID 84796918

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]acetic acid (CID 117419408) is 2-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]acetic acid is CC(F)c1cc2c(c(C3(CC(=O)O)CC3)c1)OCO2.
What is the InChIKey of 2-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]acetic acid?
The InChIKey is DLKHVCHFGAFBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO4/c1-8(15)9-4-10(13-11(5-9)18-7-19-13)14(2-3-14)6-12(16)17/h4-5,8H,2-3,6-7H2,1H3,(H,16,17).
What are the key properties of 2-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]acetic acid?
2-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]acetic acid has a molecular weight of 266.27 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]acetic acid is sourced from PubChem (CID 117419408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).