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

C12H11F3O2 — CID 117361937

IUPAC1-[2-(difluoromethyl)-3-fluorophenyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2cccc(F)c2C(F)F)CCC1
InChIInChI=1S/C12H11F3O2/c13-8-4-1-3-7(9(8)10(14)15)12(11(16)17)5-2-6-12/h1,3-4,10H,2,5-6H2,(H,16,17)
InChIKeyZXIKXQMYHLSMAF-UHFFFAOYSA-N
MW244.21 g/mol
LogP3.27
Rot. Bonds3

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

1-[2-(difluoromethyl)-3-fluorophenyl]cyclobutane-1-carboxylic acid (PubChem CID 117361937) has the molecular formula C12H11F3O2 and a molecular weight of 244.21 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-3-fluorophenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(difluoromethyl)-3-fluorophenyl]cyclobutane-1-carboxylic acid
PubChem CID117361937
Molecular FormulaC12H11F3O2
Molecular Weight244.21 g/mol
Exact Mass244.07
IUPAC Name1-[2-(difluoromethyl)-3-fluorophenyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2cccc(F)c2C(F)F)CCC1
InChIInChI=1S/C12H11F3O2/c13-8-4-1-3-7(9(8)10(14)15)12(11(16)17)5-2-6-12/h1,3-4,10H,2,5-6H2,(H,16,17)
InChIKeyZXIKXQMYHLSMAF-UHFFFAOYSA-N
XLogP3.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[2-(difluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117393640
1-(3-fluoro-2-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117490420
1-[2-(difluoromethyl)-3-methoxyphenyl]cyclohexane-1-carboxylic acid
CID 117457679
1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutane-1-carboxylic acid
CID 117395054
1-[2-(dimethylamino)-3-fluorophenyl]cyclobutane-1-carboxylic acid
CID 117114309
1-[2-(1-fluoroethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117383748
1-[3-fluoro-2-(fluoromethyl)phenyl]cyclohexane-1-carboxylic acid
CID 117388729
1-[2-(2,2-difluoroethyl)phenyl]cyclobutane-1-carboxylic acid
CID 117352883
1-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid
CID 83412485
1-[3-(1-fluoroethyl)-2-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117383747
1-[4-(difluoromethyl)-3-fluorophenyl]cyclobutane-1-carboxylic acid
CID 117361935
1-[5-(difluoromethyl)-3-fluoro-2-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117437881

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)-3-fluorophenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[2-(difluoromethyl)-3-fluorophenyl]cyclobutane-1-carboxylic acid (CID 117361937) is 1-[2-(difluoromethyl)-3-fluorophenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(difluoromethyl)-3-fluorophenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[2-(difluoromethyl)-3-fluorophenyl]cyclobutane-1-carboxylic acid is O=C(O)C1(c2cccc(F)c2C(F)F)CCC1.
What is the InChIKey of 1-[2-(difluoromethyl)-3-fluorophenyl]cyclobutane-1-carboxylic acid?
The InChIKey is ZXIKXQMYHLSMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O2/c13-8-4-1-3-7(9(8)10(14)15)12(11(16)17)5-2-6-12/h1,3-4,10H,2,5-6H2,(H,16,17).
What are the key properties of 1-[2-(difluoromethyl)-3-fluorophenyl]cyclobutane-1-carboxylic acid?
1-[2-(difluoromethyl)-3-fluorophenyl]cyclobutane-1-carboxylic acid has a molecular weight of 244.21 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethyl)-3-fluorophenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117361937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).