2-(6-chloro-1,3-benzodioxol-5-yl)-2-fluoropropanoic acid

C10H8ClFO4 — CID 105424271

IUPAC2-(6-chloro-1,3-benzodioxol-5-yl)-2-fluoropropanoic acid
SMILESCC(F)(C(=O)O)c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C10H8ClFO4/c1-10(12,9(13)14)5-2-7-8(3-6(5)11)16-4-15-7/h2-3H,4H2,1H3,(H,13,14)
InChIKeyRAHFUGSXUITLBI-UHFFFAOYSA-N
MW246.62 g/mol
LogP2.34
Rot. Bonds2

About 2-(6-chloro-1,3-benzodioxol-5-yl)-2-fluoropropanoic acid

2-(6-chloro-1,3-benzodioxol-5-yl)-2-fluoropropanoic acid (PubChem CID 105424271) has the molecular formula C10H8ClFO4 and a molecular weight of 246.62 g/mol. Its IUPAC name is 2-(6-chloro-1,3-benzodioxol-5-yl)-2-fluoropropanoic acid.

Molecular Properties

Compound Name2-(6-chloro-1,3-benzodioxol-5-yl)-2-fluoropropanoic acid
PubChem CID105424271
Molecular FormulaC10H8ClFO4
Molecular Weight246.62 g/mol
Exact Mass246.01
IUPAC Name2-(6-chloro-1,3-benzodioxol-5-yl)-2-fluoropropanoic acid
SMILESCC(F)(C(=O)O)c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C10H8ClFO4/c1-10(12,9(13)14)5-2-7-8(3-6(5)11)16-4-15-7/h2-3H,4H2,1H3,(H,13,14)
InChIKeyRAHFUGSXUITLBI-UHFFFAOYSA-N
XLogP2.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.62
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(6-chloro-1,3-benzodioxol-5-yl)-2-fluoropropanoic 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

3-(6-chloro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117394868
2-(6-chloro-1,3-benzodioxol-5-yl)-2-fluoropropan-1-ol
CID 105424287
2-(6-chloro-1,3-benzodioxol-5-yl)-2,2-difluoroethanol
CID 105424288
2-(6-chloro-1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 105424248
3-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-3-methylbutanoic acid
CID 117453604
2-(2-chloro-5-hydroxy-4-methoxyphenyl)-2-fluoropropanoic acid
CID 105426079
1,3-benzodioxole-5,6-diamine;4-chloro-5-(trifluoromethyl)benzene-1,2-diamine
CID 157094804
N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide
CID 60699580
3-(6-chloro-1,3-benzodioxol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880346
2-(6-chloro-1,3-benzodioxol-5-yl)propanoic acid
CID 105424268
3-(6-chloro-4H-1,3-benzodioxin-7-yl)-3-methylbutanoic acid
CID 117429709
2-amino-3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]propanoic acid
CID 117435271

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1,3-benzodioxol-5-yl)-2-fluoropropanoic acid?
The IUPAC name of 2-(6-chloro-1,3-benzodioxol-5-yl)-2-fluoropropanoic acid (CID 105424271) is 2-(6-chloro-1,3-benzodioxol-5-yl)-2-fluoropropanoic acid.
What is the SMILES notation for 2-(6-chloro-1,3-benzodioxol-5-yl)-2-fluoropropanoic acid?
The canonical SMILES for 2-(6-chloro-1,3-benzodioxol-5-yl)-2-fluoropropanoic acid is CC(F)(C(=O)O)c1cc2c(cc1Cl)OCO2.
What is the InChIKey of 2-(6-chloro-1,3-benzodioxol-5-yl)-2-fluoropropanoic acid?
The InChIKey is RAHFUGSXUITLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFO4/c1-10(12,9(13)14)5-2-7-8(3-6(5)11)16-4-15-7/h2-3H,4H2,1H3,(H,13,14).
What are the key properties of 2-(6-chloro-1,3-benzodioxol-5-yl)-2-fluoropropanoic acid?
2-(6-chloro-1,3-benzodioxol-5-yl)-2-fluoropropanoic acid has a molecular weight of 246.62 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1,3-benzodioxol-5-yl)-2-fluoropropanoic acid is sourced from PubChem (CID 105424271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).