1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopropane-1-carboxylic acid

C11H8ClFO4 — CID 117400135

IUPAC1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2c(F)c(Cl)cc3c2OCO3)CC1
InChIInChI=1S/C11H8ClFO4/c12-5-3-6-9(17-4-16-6)7(8(5)13)11(1-2-11)10(14)15/h3H,1-2,4H2,(H,14,15)
InChIKeyYJLROGTYCVISMT-UHFFFAOYSA-N
MW258.63 g/mol
LogP2.32
Rot. Bonds2

About 1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopropane-1-carboxylic acid

1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopropane-1-carboxylic acid (PubChem CID 117400135) has the molecular formula C11H8ClFO4 and a molecular weight of 258.63 g/mol. Its IUPAC name is 1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopropane-1-carboxylic acid
PubChem CID117400135
Molecular FormulaC11H8ClFO4
Molecular Weight258.63 g/mol
Exact Mass258.01
IUPAC Name1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2c(F)c(Cl)cc3c2OCO3)CC1
InChIInChI=1S/C11H8ClFO4/c12-5-3-6-9(17-4-16-6)7(8(5)13)11(1-2-11)10(14)15/h3H,1-2,4H2,(H,14,15)
InChIKeyYJLROGTYCVISMT-UHFFFAOYSA-N
XLogP2.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.63
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopentan-1-amine
CID 117397549
[1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclobutyl]methanamine
CID 117397545
1-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid
CID 117454294
1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
CID 117389694
1-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid
CID 117477459
N-[(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)methyl]hydroxylamine
CID 117313514
1-(7-bromo-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
CID 117458701
1-(3-chloro-2,6-difluoro-5-methylphenyl)cyclopentane-1-carboxylic acid
CID 117439165
1-(6-chloro-4H-1,3-benzodioxin-5-yl)cyclopropane-1-carboxylic acid
CID 117389752
1-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
CID 117429545
1-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol
CID 117400328
1-(3-chloro-2,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 117337097

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopropane-1-carboxylic acid (CID 117400135) is 1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopropane-1-carboxylic acid is O=C(O)C1(c2c(F)c(Cl)cc3c2OCO3)CC1.
What is the InChIKey of 1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopropane-1-carboxylic acid?
The InChIKey is YJLROGTYCVISMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFO4/c12-5-3-6-9(17-4-16-6)7(8(5)13)11(1-2-11)10(14)15/h3H,1-2,4H2,(H,14,15).
What are the key properties of 1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopropane-1-carboxylic acid?
1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopropane-1-carboxylic acid has a molecular weight of 258.63 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117400135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).