1-[3-(difluoromethyl)-4-hydroxyphenyl]cyclobutane-1-carboxylic acid

C12H12F2O3 — CID 117357152

IUPAC1-[3-(difluoromethyl)-4-hydroxyphenyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(O)c(C(F)F)c2)CCC1
InChIInChI=1S/C12H12F2O3/c13-10(14)8-6-7(2-3-9(8)15)12(11(16)17)4-1-5-12/h2-3,6,10,15H,1,4-5H2,(H,16,17)
InChIKeyZMMRSRTUCYVCPW-UHFFFAOYSA-N
MW242.22 g/mol
LogP2.84
Rot. Bonds3

About 1-[3-(difluoromethyl)-4-hydroxyphenyl]cyclobutane-1-carboxylic acid

1-[3-(difluoromethyl)-4-hydroxyphenyl]cyclobutane-1-carboxylic acid (PubChem CID 117357152) has the molecular formula C12H12F2O3 and a molecular weight of 242.22 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-4-hydroxyphenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-4-hydroxyphenyl]cyclobutane-1-carboxylic acid
PubChem CID117357152
Molecular FormulaC12H12F2O3
Molecular Weight242.22 g/mol
Exact Mass242.08
IUPAC Name1-[3-(difluoromethyl)-4-hydroxyphenyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(O)c(C(F)F)c2)CCC1
InChIInChI=1S/C12H12F2O3/c13-10(14)8-6-7(2-3-9(8)15)12(11(16)17)4-1-5-12/h2-3,6,10,15H,1,4-5H2,(H,16,17)
InChIKeyZMMRSRTUCYVCPW-UHFFFAOYSA-N
XLogP2.84
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(difluoromethyl)-4-hydroxyphenyl]cyclopropane-1-carboxylic acid
CID 117328252
1-[4-(difluoromethyl)-3-fluorophenyl]cyclobutane-1-carboxylic acid
CID 117361935
1-(3-fluoro-4-hydroxyphenyl)cyclopentane-1-carboxylic acid
CID 82617664
1-[4-hydroxy-3-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid
CID 117404247
1-[3-bromo-4-(difluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 117469960
2-(difluoromethyl)-4-(1-hydroxycyclopropyl)phenol
CID 117289131
1-[4-hydroxy-3-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid
CID 117437895
1-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]cyclohexane-1-carboxylic acid
CID 117457683
1-[4-(3,3-difluoropropyl)phenyl]cyclobutane-1-carboxylic acid
CID 117388742
1-[4-fluoro-3-(2-fluorophenyl)phenyl]cyclobutane-1-carboxylic acid
CID 117465606
1-(3-fluoro-4-methylsulfanylphenyl)cyclobutane-1-carboxylic acid
CID 84800517
1-(3-hydroxy-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid
CID 117384299

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-4-hydroxyphenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[3-(difluoromethyl)-4-hydroxyphenyl]cyclobutane-1-carboxylic acid (CID 117357152) is 1-[3-(difluoromethyl)-4-hydroxyphenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(difluoromethyl)-4-hydroxyphenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[3-(difluoromethyl)-4-hydroxyphenyl]cyclobutane-1-carboxylic acid is O=C(O)C1(c2ccc(O)c(C(F)F)c2)CCC1.
What is the InChIKey of 1-[3-(difluoromethyl)-4-hydroxyphenyl]cyclobutane-1-carboxylic acid?
The InChIKey is ZMMRSRTUCYVCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O3/c13-10(14)8-6-7(2-3-9(8)15)12(11(16)17)4-1-5-12/h2-3,6,10,15H,1,4-5H2,(H,16,17).
What are the key properties of 1-[3-(difluoromethyl)-4-hydroxyphenyl]cyclobutane-1-carboxylic acid?
1-[3-(difluoromethyl)-4-hydroxyphenyl]cyclobutane-1-carboxylic acid has a molecular weight of 242.22 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-4-hydroxyphenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117357152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).