1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclobutane-1-carboxylic acid

C14H17FO4 — CID 117424265

IUPAC1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclobutane-1-carboxylic acid
SMILESCOc1cc(CF)cc(C2(C(=O)O)CCC2)c1OC
InChIInChI=1S/C14H17FO4/c1-18-11-7-9(8-15)6-10(12(11)19-2)14(13(16)17)4-3-5-14/h6-7H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyMVTVGIKCQLIQBC-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.68
Rot. Bonds5

About 1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclobutane-1-carboxylic acid

1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclobutane-1-carboxylic acid (PubChem CID 117424265) has the molecular formula C14H17FO4 and a molecular weight of 268.28 g/mol. Its IUPAC name is 1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclobutane-1-carboxylic acid
PubChem CID117424265
Molecular FormulaC14H17FO4
Molecular Weight268.28 g/mol
Exact Mass268.11
IUPAC Name1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclobutane-1-carboxylic acid
SMILESCOc1cc(CF)cc(C2(C(=O)O)CCC2)c1OC
InChIInChI=1S/C14H17FO4/c1-18-11-7-9(8-15)6-10(12(11)19-2)14(13(16)17)4-3-5-14/h6-7H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyMVTVGIKCQLIQBC-UHFFFAOYSA-N
XLogP2.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid
CID 117477555
1-(2,3-dimethoxy-5-methylphenyl)cyclobutane-1-carboxylic acid
CID 117379031
1-(5-fluoro-2,3-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 117352658
1-[2-(fluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117348893
1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid
CID 117495347
[1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclopropyl]methanamine
CID 117351120
1-(5-chloro-2,3-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 117394916
1-(4-hydroxy-2,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117383425
1-(2,5-difluoro-4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117357150
1-[4-(fluoromethyl)-2,5-dimethoxyphenyl]cyclopropane-1-carboxylic acid
CID 117388480
1-[4-(difluoromethyl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid
CID 117461580
1-[5-[(dimethylamino)methyl]-2-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117412822

Frequently Asked Questions

What is the IUPAC name of 1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclobutane-1-carboxylic acid (CID 117424265) is 1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclobutane-1-carboxylic acid is COc1cc(CF)cc(C2(C(=O)O)CCC2)c1OC.
What is the InChIKey of 1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclobutane-1-carboxylic acid?
The InChIKey is MVTVGIKCQLIQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO4/c1-18-11-7-9(8-15)6-10(12(11)19-2)14(13(16)17)4-3-5-14/h6-7H,3-5,8H2,1-2H3,(H,16,17).
What are the key properties of 1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclobutane-1-carboxylic acid?
1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclobutane-1-carboxylic acid has a molecular weight of 268.28 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117424265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).