1-[4-(difluoromethyl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid

C14H16F2O4 — CID 117461580

IUPAC1-[4-(difluoromethyl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid
SMILESCOc1cc(C2(C(=O)O)CCC2)c(OC)cc1C(F)F
InChIInChI=1S/C14H16F2O4/c1-19-10-7-9(14(13(17)18)4-3-5-14)11(20-2)6-8(10)12(15)16/h6-7,12H,3-5H2,1-2H3,(H,17,18)
InChIKeyHAKIJQPFQFEHNC-UHFFFAOYSA-N
MW286.27 g/mol
LogP3.15
Rot. Bonds5

About 1-[4-(difluoromethyl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid

1-[4-(difluoromethyl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid (PubChem CID 117461580) has the molecular formula C14H16F2O4 and a molecular weight of 286.27 g/mol. Its IUPAC name is 1-[4-(difluoromethyl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(difluoromethyl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid
PubChem CID117461580
Molecular FormulaC14H16F2O4
Molecular Weight286.27 g/mol
Exact Mass286.10
IUPAC Name1-[4-(difluoromethyl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid
SMILESCOc1cc(C2(C(=O)O)CCC2)c(OC)cc1C(F)F
InChIInChI=1S/C14H16F2O4/c1-19-10-7-9(14(13(17)18)4-3-5-14)11(20-2)6-8(10)12(15)16/h6-7,12H,3-5H2,1-2H3,(H,17,18)
InChIKeyHAKIJQPFQFEHNC-UHFFFAOYSA-N
XLogP3.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-hydroxy-2,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117383425
1-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid
CID 117477560
1-[2-(difluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117393640
1-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)cyclobutane-1-carboxylic acid
CID 117490712
1-[2-(difluoromethyl)-5-methoxyphenyl]cyclopentane-1-carboxylic acid
CID 117428766
1-[3-(difluoromethyl)-5-fluoro-2-methoxyphenyl]cyclohexane-1-carboxylic acid
CID 117486934
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-[2-(difluoromethyl)-6-methoxyphenyl]cyclopentane-1-carboxylic acid
CID 117428762
1-(5-ethoxy-2-methoxy-4-methylphenyl)cyclohexane-1-carboxylic acid
CID 117472145
1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclobutane-1-carboxylic acid
CID 117424265
1-[5-(difluoromethyl)-3-fluoro-2-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117437881

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethyl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[4-(difluoromethyl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid (CID 117461580) is 1-[4-(difluoromethyl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(difluoromethyl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[4-(difluoromethyl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid is COc1cc(C2(C(=O)O)CCC2)c(OC)cc1C(F)F.
What is the InChIKey of 1-[4-(difluoromethyl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid?
The InChIKey is HAKIJQPFQFEHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O4/c1-19-10-7-9(14(13(17)18)4-3-5-14)11(20-2)6-8(10)12(15)16/h6-7,12H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 1-[4-(difluoromethyl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid?
1-[4-(difluoromethyl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid has a molecular weight of 286.27 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethyl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117461580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).