1-[2-(fluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid

C13H15FO3 — CID 117348893

IUPAC1-[2-(fluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid
SMILESCOc1cccc(C2(C(=O)O)CCC2)c1CF
InChIInChI=1S/C13H15FO3/c1-17-11-5-2-4-10(9(11)8-14)13(12(15)16)6-3-7-13/h2,4-5H,3,6-8H2,1H3,(H,15,16)
InChIKeyCORYDWNKASJSHS-UHFFFAOYSA-N
MW238.26 g/mol
LogP2.67
Rot. Bonds4

About 1-[2-(fluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid

1-[2-(fluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid (PubChem CID 117348893) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is 1-[2-(fluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(fluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid
PubChem CID117348893
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Name1-[2-(fluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid
SMILESCOc1cccc(C2(C(=O)O)CCC2)c1CF
InChIInChI=1S/C13H15FO3/c1-17-11-5-2-4-10(9(11)8-14)13(12(15)16)6-3-7-13/h2,4-5H,3,6-8H2,1H3,(H,15,16)
InChIKeyCORYDWNKASJSHS-UHFFFAOYSA-N
XLogP2.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-hydroxy-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117344782
1-[2-(difluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117393640
1-[2-(fluoromethyl)-6-methoxyphenyl]cyclopropane-1-carboxylic acid
CID 117321562
1-[2-(1-fluoroethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117383748
1-(2-fluoro-3,6-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117388593
1-(2-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 84787409
1-(2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 23151680
1-[3-fluoro-2-(fluoromethyl)phenyl]cyclohexane-1-carboxylic acid
CID 117388729
1-[2-(fluoromethyl)-3-methoxyphenyl]cyclohexan-1-amine
CID 117347338
1-(3-fluoro-2-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117490420
[1-[2-(fluoromethyl)-3-methoxyphenyl]cyclopentyl]methanamine
CID 117347425
1-(1-hydroxy-5-methoxynaphthalen-2-yl)cyclobutane-1-carboxylic acid
CID 117433459

Frequently Asked Questions

What is the IUPAC name of 1-[2-(fluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[2-(fluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid (CID 117348893) is 1-[2-(fluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(fluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[2-(fluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid is COc1cccc(C2(C(=O)O)CCC2)c1CF.
What is the InChIKey of 1-[2-(fluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid?
The InChIKey is CORYDWNKASJSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3/c1-17-11-5-2-4-10(9(11)8-14)13(12(15)16)6-3-7-13/h2,4-5H,3,6-8H2,1H3,(H,15,16).
What are the key properties of 1-[2-(fluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid?
1-[2-(fluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid has a molecular weight of 238.26 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(fluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117348893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).