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

C13H14F2O3 — CID 117393640

IUPAC1-[2-(difluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid
SMILESCOc1cccc(C2(C(=O)O)CCC2)c1C(F)F
InChIInChI=1S/C13H14F2O3/c1-18-9-5-2-4-8(10(9)11(14)15)13(12(16)17)6-3-7-13/h2,4-5,11H,3,6-7H2,1H3,(H,16,17)
InChIKeyOZRMEJXHXUWRGV-UHFFFAOYSA-N
MW256.25 g/mol
LogP3.14
Rot. Bonds4

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

1-[2-(difluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid (PubChem CID 117393640) has the molecular formula C13H14F2O3 and a molecular weight of 256.25 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(difluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid
PubChem CID117393640
Molecular FormulaC13H14F2O3
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name1-[2-(difluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid
SMILESCOc1cccc(C2(C(=O)O)CCC2)c1C(F)F
InChIInChI=1S/C13H14F2O3/c1-18-9-5-2-4-8(10(9)11(14)15)13(12(16)17)6-3-7-13/h2,4-5,11H,3,6-7H2,1H3,(H,16,17)
InChIKeyOZRMEJXHXUWRGV-UHFFFAOYSA-N
XLogP3.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(difluoromethyl)-3-methoxyphenyl]cyclohexane-1-carboxylic acid
CID 117457679
1-[2-(1-fluoroethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117383748
1-[2-(difluoromethyl)-3-fluorophenyl]cyclobutane-1-carboxylic acid
CID 117361937
1-(2-hydroxy-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117344782
1-[2-(fluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117348893
1-[2-(difluoromethyl)-6-methoxyphenyl]cyclopentane-1-carboxylic acid
CID 117428762
1-(2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 23151680
1-[3-(1-fluoroethyl)-2-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117383747
1-[4-(difluoromethyl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid
CID 117461580
1-(3-fluoro-2-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117490420
1-(1-hydroxy-5-methoxynaphthalen-2-yl)cyclobutane-1-carboxylic acid
CID 117433459
1-(2-fluoro-3,6-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117388593

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[2-(difluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid (CID 117393640) is 1-[2-(difluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(difluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[2-(difluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid is COc1cccc(C2(C(=O)O)CCC2)c1C(F)F.
What is the InChIKey of 1-[2-(difluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid?
The InChIKey is OZRMEJXHXUWRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O3/c1-18-9-5-2-4-8(10(9)11(14)15)13(12(16)17)6-3-7-13/h2,4-5,11H,3,6-7H2,1H3,(H,16,17).
What are the key properties of 1-[2-(difluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid?
1-[2-(difluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid has a molecular weight of 256.25 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117393640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).