1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropane-1-carboxylic acid

C13H12F2O4 — CID 117428551

IUPAC1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropane-1-carboxylic acid
SMILESCC(F)(F)c1cc2c(c(C3(C(=O)O)CC3)c1)OCO2
InChIInChI=1S/C13H12F2O4/c1-12(14,15)7-4-8(13(2-3-13)11(16)17)10-9(5-7)18-6-19-10/h4-5H,2-3,6H2,1H3,(H,16,17)
InChIKeyOGTRPGUHTAZQSI-UHFFFAOYSA-N
MW270.23 g/mol
LogP2.64
Rot. Bonds3

About 1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropane-1-carboxylic acid

1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropane-1-carboxylic acid (PubChem CID 117428551) has the molecular formula C13H12F2O4 and a molecular weight of 270.23 g/mol. Its IUPAC name is 1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropane-1-carboxylic acid
PubChem CID117428551
Molecular FormulaC13H12F2O4
Molecular Weight270.23 g/mol
Exact Mass270.07
IUPAC Name1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropane-1-carboxylic acid
SMILESCC(F)(F)c1cc2c(c(C3(C(=O)O)CC3)c1)OCO2
InChIInChI=1S/C13H12F2O4/c1-12(14,15)7-4-8(13(2-3-13)11(16)17)10-9(5-7)18-6-19-10/h4-5H,2-3,6H2,1H3,(H,16,17)
InChIKeyOGTRPGUHTAZQSI-UHFFFAOYSA-N
XLogP2.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropan-1-ol
CID 117357117
[1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]methanamine
CID 117390776
1-[7-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]cyclopropan-1-ol
CID 117393678
1-(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropane-1-carboxylic acid
CID 117340100
1-(7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropane-1-carboxylic acid
CID 117344322
1-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]cyclopropane-1-carboxylic acid
CID 117348458
1-(7-bromo-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
CID 117458701
1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopropane-1-carboxylic acid
CID 117400135
1-(4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
CID 117373358
1-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]cyclopropane-1-carboxylic acid
CID 117383273
[1-[7-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]cyclopropyl]methanamine
CID 117426267
1-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
CID 117429545

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropane-1-carboxylic acid (CID 117428551) is 1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropane-1-carboxylic acid is CC(F)(F)c1cc2c(c(C3(C(=O)O)CC3)c1)OCO2.
What is the InChIKey of 1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropane-1-carboxylic acid?
The InChIKey is OGTRPGUHTAZQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2O4/c1-12(14,15)7-4-8(13(2-3-13)11(16)17)10-9(5-7)18-6-19-10/h4-5H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropane-1-carboxylic acid?
1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropane-1-carboxylic acid has a molecular weight of 270.23 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117428551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).