1-[5-(difluoromethyl)-3-fluoro-2-methoxyphenyl]cyclobutane-1-carboxylic acid

C13H13F3O3 — CID 117437881

IUPAC1-[5-(difluoromethyl)-3-fluoro-2-methoxyphenyl]cyclobutane-1-carboxylic acid
SMILESCOc1c(F)cc(C(F)F)cc1C1(C(=O)O)CCC1
InChIInChI=1S/C13H13F3O3/c1-19-10-8(13(12(17)18)3-2-4-13)5-7(11(15)16)6-9(10)14/h5-6,11H,2-4H2,1H3,(H,17,18)
InChIKeyGVTAEDFRKJKLCS-UHFFFAOYSA-N
MW274.24 g/mol
LogP3.28
Rot. Bonds4

About 1-[5-(difluoromethyl)-3-fluoro-2-methoxyphenyl]cyclobutane-1-carboxylic acid

1-[5-(difluoromethyl)-3-fluoro-2-methoxyphenyl]cyclobutane-1-carboxylic acid (PubChem CID 117437881) has the molecular formula C13H13F3O3 and a molecular weight of 274.24 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-3-fluoro-2-methoxyphenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-3-fluoro-2-methoxyphenyl]cyclobutane-1-carboxylic acid
PubChem CID117437881
Molecular FormulaC13H13F3O3
Molecular Weight274.24 g/mol
Exact Mass274.08
IUPAC Name1-[5-(difluoromethyl)-3-fluoro-2-methoxyphenyl]cyclobutane-1-carboxylic acid
SMILESCOc1c(F)cc(C(F)F)cc1C1(C(=O)O)CCC1
InChIInChI=1S/C13H13F3O3/c1-19-10-8(13(12(17)18)3-2-4-13)5-7(11(15)16)6-9(10)14/h5-6,11H,2-4H2,1H3,(H,17,18)
InChIKeyGVTAEDFRKJKLCS-UHFFFAOYSA-N
XLogP3.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,5-difluoro-2-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117393688
1-(3-fluoro-2-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117490420
1-[3-(difluoromethyl)-5-fluoro-2-methoxyphenyl]cyclohexane-1-carboxylic acid
CID 117486934
1-(4-fluoro-2,3-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117388602
1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid
CID 117495347
1-(3-fluoro-2-methoxy-5-nitrophenyl)cyclopentane-1-carboxylic acid
CID 117455172
1-(5-fluoro-3,4-dimethoxy-2-methylphenyl)cyclopentane-1-carboxylic acid
CID 117453646
1-(2,5-difluoro-4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117357150
1-[4-(difluoromethyl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid
CID 117461580
1-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)cyclohexane-1-carboxylic acid
CID 117480935
1-(4-fluoro-2-hydroxy-3-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 117388603
1-(3-chloro-2-methoxy-5-propan-2-ylphenyl)cyclopentane-1-carboxylic acid
CID 117478165

Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-3-fluoro-2-methoxyphenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[5-(difluoromethyl)-3-fluoro-2-methoxyphenyl]cyclobutane-1-carboxylic acid (CID 117437881) is 1-[5-(difluoromethyl)-3-fluoro-2-methoxyphenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[5-(difluoromethyl)-3-fluoro-2-methoxyphenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[5-(difluoromethyl)-3-fluoro-2-methoxyphenyl]cyclobutane-1-carboxylic acid is COc1c(F)cc(C(F)F)cc1C1(C(=O)O)CCC1.
What is the InChIKey of 1-[5-(difluoromethyl)-3-fluoro-2-methoxyphenyl]cyclobutane-1-carboxylic acid?
The InChIKey is GVTAEDFRKJKLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O3/c1-19-10-8(13(12(17)18)3-2-4-13)5-7(11(15)16)6-9(10)14/h5-6,11H,2-4H2,1H3,(H,17,18).
What are the key properties of 1-[5-(difluoromethyl)-3-fluoro-2-methoxyphenyl]cyclobutane-1-carboxylic acid?
1-[5-(difluoromethyl)-3-fluoro-2-methoxyphenyl]cyclobutane-1-carboxylic acid has a molecular weight of 274.24 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethyl)-3-fluoro-2-methoxyphenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117437881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).