1-[4-(fluoromethyl)-2,5-dimethoxyphenyl]cyclopropane-1-carboxylic acid

C13H15FO4 — CID 117388480

IUPAC1-[4-(fluoromethyl)-2,5-dimethoxyphenyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(C2(C(=O)O)CC2)c(OC)cc1CF
InChIInChI=1S/C13H15FO4/c1-17-10-6-9(13(3-4-13)12(15)16)11(18-2)5-8(10)7-14/h5-6H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyKKUXAIVPSRHPCH-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.29
Rot. Bonds5

About 1-[4-(fluoromethyl)-2,5-dimethoxyphenyl]cyclopropane-1-carboxylic acid

1-[4-(fluoromethyl)-2,5-dimethoxyphenyl]cyclopropane-1-carboxylic acid (PubChem CID 117388480) has the molecular formula C13H15FO4 and a molecular weight of 254.26 g/mol. Its IUPAC name is 1-[4-(fluoromethyl)-2,5-dimethoxyphenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(fluoromethyl)-2,5-dimethoxyphenyl]cyclopropane-1-carboxylic acid
PubChem CID117388480
Molecular FormulaC13H15FO4
Molecular Weight254.26 g/mol
Exact Mass254.10
IUPAC Name1-[4-(fluoromethyl)-2,5-dimethoxyphenyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(C2(C(=O)O)CC2)c(OC)cc1CF
InChIInChI=1S/C13H15FO4/c1-17-10-6-9(13(3-4-13)12(15)16)11(18-2)5-8(10)7-14/h5-6H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyKKUXAIVPSRHPCH-UHFFFAOYSA-N
XLogP2.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloro-4,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 105424298
1-(5-hydroxy-2,4-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 117348579
1-[2-(fluoromethyl)-6-methoxyphenyl]cyclopropane-1-carboxylic acid
CID 117321562
1-(4,5-dimethoxy-2-methylphenyl)cyclopropane-1-carboxylic acid
CID 82496751
1-(4-hydroxy-2,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117383425
1-(2-fluoro-4-hydroxy-5-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 117324881
1-[4-(difluoromethyl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid
CID 117461580
1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclobutane-1-carboxylic acid
CID 117424265
1-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid
CID 117477560
1-(2-hydroxy-5-methoxy-3,4-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 117344803
1-(5-fluoro-2,3-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 117352658
1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid
CID 117477555

Frequently Asked Questions

What is the IUPAC name of 1-[4-(fluoromethyl)-2,5-dimethoxyphenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-(fluoromethyl)-2,5-dimethoxyphenyl]cyclopropane-1-carboxylic acid (CID 117388480) is 1-[4-(fluoromethyl)-2,5-dimethoxyphenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(fluoromethyl)-2,5-dimethoxyphenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-(fluoromethyl)-2,5-dimethoxyphenyl]cyclopropane-1-carboxylic acid is COc1cc(C2(C(=O)O)CC2)c(OC)cc1CF.
What is the InChIKey of 1-[4-(fluoromethyl)-2,5-dimethoxyphenyl]cyclopropane-1-carboxylic acid?
The InChIKey is KKUXAIVPSRHPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO4/c1-17-10-6-9(13(3-4-13)12(15)16)11(18-2)5-8(10)7-14/h5-6H,3-4,7H2,1-2H3,(H,15,16).
What are the key properties of 1-[4-(fluoromethyl)-2,5-dimethoxyphenyl]cyclopropane-1-carboxylic acid?
1-[4-(fluoromethyl)-2,5-dimethoxyphenyl]cyclopropane-1-carboxylic acid has a molecular weight of 254.26 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(fluoromethyl)-2,5-dimethoxyphenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117388480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).