1-(3-fluoro-2-methoxyphenyl)cyclobutane-1-carboxylic acid

C12H13FO3 — CID 117490420

IUPAC1-(3-fluoro-2-methoxyphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1c(F)cccc1C1(C(=O)O)CCC1
InChIInChI=1S/C12H13FO3/c1-16-10-8(4-2-5-9(10)13)12(11(14)15)6-3-7-12/h2,4-5H,3,6-7H2,1H3,(H,14,15)
InChIKeyHTBKLGBPIBUTCP-UHFFFAOYSA-N
MW224.23 g/mol
LogP2.34
Rot. Bonds3

About 1-(3-fluoro-2-methoxyphenyl)cyclobutane-1-carboxylic acid

1-(3-fluoro-2-methoxyphenyl)cyclobutane-1-carboxylic acid (PubChem CID 117490420) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is 1-(3-fluoro-2-methoxyphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoro-2-methoxyphenyl)cyclobutane-1-carboxylic acid
PubChem CID117490420
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Name1-(3-fluoro-2-methoxyphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1c(F)cccc1C1(C(=O)O)CCC1
InChIInChI=1S/C12H13FO3/c1-16-10-8(4-2-5-9(10)13)12(11(14)15)6-3-7-12/h2,4-5H,3,6-7H2,1H3,(H,14,15)
InChIKeyHTBKLGBPIBUTCP-UHFFFAOYSA-N
XLogP2.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-fluoro-2,3-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117388602
1-[3-(1-fluoroethyl)-2-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117383747
1-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117428788
1-(3,5-difluoro-2-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117393688
1-[2-(dimethylamino)-3-fluorophenyl]cyclobutane-1-carboxylic acid
CID 117114309
1-[5-(difluoromethyl)-3-fluoro-2-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117437881
1-(2-fluoro-3,6-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117388593
1-[2-(difluoromethyl)-3-fluorophenyl]cyclobutane-1-carboxylic acid
CID 117361937
1-[3-(1-fluoroethyl)-2-methoxyphenyl]cyclopropane-1-carboxylic acid
CID 117348864
1-(2-methoxy-3-propan-2-ylphenyl)cyclohexane-1-carboxylic acid
CID 117442750
1-(4-chloro-3-fluoro-2-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117434480
1-[2-methoxy-3-(methoxymethyl)phenyl]cyclopentane-1-carboxylic acid
CID 117415224

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-2-methoxyphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(3-fluoro-2-methoxyphenyl)cyclobutane-1-carboxylic acid (CID 117490420) is 1-(3-fluoro-2-methoxyphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(3-fluoro-2-methoxyphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(3-fluoro-2-methoxyphenyl)cyclobutane-1-carboxylic acid is COc1c(F)cccc1C1(C(=O)O)CCC1.
What is the InChIKey of 1-(3-fluoro-2-methoxyphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is HTBKLGBPIBUTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3/c1-16-10-8(4-2-5-9(10)13)12(11(14)15)6-3-7-12/h2,4-5H,3,6-7H2,1H3,(H,14,15).
What are the key properties of 1-(3-fluoro-2-methoxyphenyl)cyclobutane-1-carboxylic acid?
1-(3-fluoro-2-methoxyphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 224.23 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-2-methoxyphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117490420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).