1-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]cyclopropane-1-carboxylic acid

C12H11FO4 — CID 117348458

IUPAC1-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2cc3c(cc2CF)OCO3)CC1
InChIInChI=1S/C12H11FO4/c13-5-7-3-9-10(17-6-16-9)4-8(7)12(1-2-12)11(14)15/h3-4H,1-2,5-6H2,(H,14,15)
InChIKeyQUOZHLDOFOXHCJ-UHFFFAOYSA-N
MW238.21 g/mol
LogP2.00
Rot. Bonds3

About 1-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]cyclopropane-1-carboxylic acid

1-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 117348458) has the molecular formula C12H11FO4 and a molecular weight of 238.21 g/mol. Its IUPAC name is 1-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]cyclopropane-1-carboxylic acid
PubChem CID117348458
Molecular FormulaC12H11FO4
Molecular Weight238.21 g/mol
Exact Mass238.06
IUPAC Name1-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2cc3c(cc2CF)OCO3)CC1
InChIInChI=1S/C12H11FO4/c13-5-7-3-9-10(17-6-16-9)4-8(7)12(1-2-12)11(14)15/h3-4H,1-2,5-6H2,(H,14,15)
InChIKeyQUOZHLDOFOXHCJ-UHFFFAOYSA-N
XLogP2.00
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]cyclopropane-1-carboxylic 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

1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid
CID 117410193
1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylic acid
CID 117442420
1-(6-hydroxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylic acid
CID 117414750
1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
CID 117389694
1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
CID 117469168
1-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]cyclopropane-1-carboxylic acid
CID 117383273
1-[4-(fluoromethyl)-2,5-dimethoxyphenyl]cyclopropane-1-carboxylic acid
CID 117388480
1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopropane-1-carboxylic acid
CID 117465469
1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropane-1-carboxylic acid
CID 117428551
1-(6-fluoro-4H-1,3-benzodioxin-7-yl)cyclopentane-1-carboxylic acid
CID 117419384
1-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
CID 117429545
1-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropane-1-carboxylic acid
CID 117442400

Frequently Asked Questions

What is the IUPAC name of 1-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]cyclopropane-1-carboxylic acid (CID 117348458) is 1-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2cc3c(cc2CF)OCO3)CC1.
What is the InChIKey of 1-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is QUOZHLDOFOXHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FO4/c13-5-7-3-9-10(17-6-16-9)4-8(7)12(1-2-12)11(14)15/h3-4H,1-2,5-6H2,(H,14,15).
What are the key properties of 1-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]cyclopropane-1-carboxylic acid?
1-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 238.21 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117348458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).