2-[cyclobutyl(difluoro)methyl]benzoic acid

C12H12F2O2 — CID 69465105

IUPAC2-[cyclobutyl(difluoro)methyl]benzoic acid
SMILESO=C(O)c1ccccc1C(F)(F)C1CCC1
InChIInChI=1S/C12H12F2O2/c13-12(14,8-4-3-5-8)10-7-2-1-6-9(10)11(15)16/h1-2,6-8H,3-5H2,(H,15,16)
InChIKeyWLESYMHEKKRHEJ-UHFFFAOYSA-N
MW226.22 g/mol
LogP3.28
Rot. Bonds3

About 2-[cyclobutyl(difluoro)methyl]benzoic acid

2-[cyclobutyl(difluoro)methyl]benzoic acid (PubChem CID 69465105) has the molecular formula C12H12F2O2 and a molecular weight of 226.22 g/mol. Its IUPAC name is 2-[cyclobutyl(difluoro)methyl]benzoic acid.

Molecular Properties

Compound Name2-[cyclobutyl(difluoro)methyl]benzoic acid
PubChem CID69465105
Molecular FormulaC12H12F2O2
Molecular Weight226.22 g/mol
Exact Mass226.08
IUPAC Name2-[cyclobutyl(difluoro)methyl]benzoic acid
SMILESO=C(O)c1ccccc1C(F)(F)C1CCC1
InChIInChI=1S/C12H12F2O2/c13-12(14,8-4-3-5-8)10-7-2-1-6-9(10)11(15)16/h1-2,6-8H,3-5H2,(H,15,16)
InChIKeyWLESYMHEKKRHEJ-UHFFFAOYSA-N
XLogP3.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[cyclobutyl(difluoro)methyl]benzoic acid
CID 69437237
cyclobutyl-[2-(trifluoromethyl)phenyl]methanone
CID 24724140
2-(1,1-difluoro-2-methylpropyl)benzoic acid
CID 83856053
2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoic acid
CID 22465882
2-(2-sulfanylpropan-2-yl)benzoic acid
CID 91874166
cyclopropyl-[2-(trifluoromethyl)phenyl]methanone
CID 24724101
N-cycloheptyl-N-methyl-2-(trifluoromethyl)benzamide
CID 55469731
7-bicyclo[4.1.0]heptanyl-[2-(trifluoromethyl)phenyl]methanone
CID 114971292
2-cyclopentyl-2-(2-fluorophenyl)-2-hydroxyacetic acid
CID 18922154
(3R)-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 51518671
2-[2-(1-cyclobutyl-1-hydroxyethyl)phenyl]acetic acid
CID 115040193
cyclopentyl 2-(trifluoromethyl)benzoate
CID 599391

Frequently Asked Questions

What is the IUPAC name of 2-[cyclobutyl(difluoro)methyl]benzoic acid?
The IUPAC name of 2-[cyclobutyl(difluoro)methyl]benzoic acid (CID 69465105) is 2-[cyclobutyl(difluoro)methyl]benzoic acid.
What is the SMILES notation for 2-[cyclobutyl(difluoro)methyl]benzoic acid?
The canonical SMILES for 2-[cyclobutyl(difluoro)methyl]benzoic acid is O=C(O)c1ccccc1C(F)(F)C1CCC1.
What is the InChIKey of 2-[cyclobutyl(difluoro)methyl]benzoic acid?
The InChIKey is WLESYMHEKKRHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O2/c13-12(14,8-4-3-5-8)10-7-2-1-6-9(10)11(15)16/h1-2,6-8H,3-5H2,(H,15,16).
What are the key properties of 2-[cyclobutyl(difluoro)methyl]benzoic acid?
2-[cyclobutyl(difluoro)methyl]benzoic acid has a molecular weight of 226.22 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclobutyl(difluoro)methyl]benzoic acid is sourced from PubChem (CID 69465105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).