1-(5-fluoro-2,3-dimethoxyphenyl)cyclopropane-1-carboxylic acid

C12H13FO4 — CID 117352658

IUPAC1-(5-fluoro-2,3-dimethoxyphenyl)cyclopropane-1-carboxylic acid
SMILESCOc1cc(F)cc(C2(C(=O)O)CC2)c1OC
InChIInChI=1S/C12H13FO4/c1-16-9-6-7(13)5-8(10(9)17-2)12(3-4-12)11(14)15/h5-6H,3-4H2,1-2H3,(H,14,15)
InChIKeyJTAFUYZLXKMUPL-UHFFFAOYSA-N
MW240.23 g/mol
LogP1.96
Rot. Bonds4

About 1-(5-fluoro-2,3-dimethoxyphenyl)cyclopropane-1-carboxylic acid

1-(5-fluoro-2,3-dimethoxyphenyl)cyclopropane-1-carboxylic acid (PubChem CID 117352658) has the molecular formula C12H13FO4 and a molecular weight of 240.23 g/mol. Its IUPAC name is 1-(5-fluoro-2,3-dimethoxyphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(5-fluoro-2,3-dimethoxyphenyl)cyclopropane-1-carboxylic acid
PubChem CID117352658
Molecular FormulaC12H13FO4
Molecular Weight240.23 g/mol
Exact Mass240.08
IUPAC Name1-(5-fluoro-2,3-dimethoxyphenyl)cyclopropane-1-carboxylic acid
SMILESCOc1cc(F)cc(C2(C(=O)O)CC2)c1OC
InChIInChI=1S/C12H13FO4/c1-16-9-6-7(13)5-8(10(9)17-2)12(3-4-12)11(14)15/h5-6H,3-4H2,1-2H3,(H,14,15)
InChIKeyJTAFUYZLXKMUPL-UHFFFAOYSA-N
XLogP1.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-fluoro-3-methoxy-2-propan-2-yloxyphenyl)cyclopropane-1-carboxylic acid
CID 117424249
1-(5-chloro-2,3-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 117394916
1-(3,5-difluoro-2-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117393688
1-(5-fluoro-2-methoxy-3-methylphenyl)cyclohexane-1-carboxylic acid
CID 117419827
1-(2,3-dimethoxy-5-methylphenyl)cyclobutane-1-carboxylic acid
CID 117379031
1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclobutane-1-carboxylic acid
CID 117424265
1-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)cyclohexane-1-carboxylic acid
CID 117480935
1-[3-(difluoromethyl)-5-fluoro-2-methoxyphenyl]cyclohexane-1-carboxylic acid
CID 117486934
1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid
CID 117477555
1-(2-fluoro-4-hydroxy-5-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 117324881
1-(4-fluoro-3-methoxy-2,5-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 84799155
1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid
CID 117495347

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2,3-dimethoxyphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(5-fluoro-2,3-dimethoxyphenyl)cyclopropane-1-carboxylic acid (CID 117352658) is 1-(5-fluoro-2,3-dimethoxyphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(5-fluoro-2,3-dimethoxyphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(5-fluoro-2,3-dimethoxyphenyl)cyclopropane-1-carboxylic acid is COc1cc(F)cc(C2(C(=O)O)CC2)c1OC.
What is the InChIKey of 1-(5-fluoro-2,3-dimethoxyphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is JTAFUYZLXKMUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4/c1-16-9-6-7(13)5-8(10(9)17-2)12(3-4-12)11(14)15/h5-6H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 1-(5-fluoro-2,3-dimethoxyphenyl)cyclopropane-1-carboxylic acid?
1-(5-fluoro-2,3-dimethoxyphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 240.23 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2,3-dimethoxyphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117352658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).