4-[cyclobutyl(difluoro)methyl]benzoic acid

C12H12F2O2 — CID 69437237

IUPAC4-[cyclobutyl(difluoro)methyl]benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)C2CCC2)cc1
InChIInChI=1S/C12H12F2O2/c13-12(14,9-2-1-3-9)10-6-4-8(5-7-10)11(15)16/h4-7,9H,1-3H2,(H,15,16)
InChIKeyVPKDUJJDYNCRTR-UHFFFAOYSA-N
MW226.22 g/mol
LogP3.28
Rot. Bonds3

About 4-[cyclobutyl(difluoro)methyl]benzoic acid

4-[cyclobutyl(difluoro)methyl]benzoic acid (PubChem CID 69437237) has the molecular formula C12H12F2O2 and a molecular weight of 226.22 g/mol. Its IUPAC name is 4-[cyclobutyl(difluoro)methyl]benzoic acid.

Molecular Properties

Compound Name4-[cyclobutyl(difluoro)methyl]benzoic acid
PubChem CID69437237
Molecular FormulaC12H12F2O2
Molecular Weight226.22 g/mol
Exact Mass226.08
IUPAC Name4-[cyclobutyl(difluoro)methyl]benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)C2CCC2)cc1
InChIInChI=1S/C12H12F2O2/c13-12(14,9-2-1-3-9)10-6-4-8(5-7-10)11(15)16/h4-7,9H,1-3H2,(H,15,16)
InChIKeyVPKDUJJDYNCRTR-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

ethyl 4-[cyclobutyl(difluoro)methyl]benzoate
CID 69437235
4-(1-cyclopentyl-1-hydroxyethyl)benzoic acid
CID 115040165
4-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]carbamoyl]benzoic acid
CID 124702556
4-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]carbamoyl]benzoic acid
CID 124702550
4-[2-(4-carboxyphenyl)-1,1,2,2-tetrafluoroethyl]benzoic acid
CID 86052762
4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
CID 160850073
4-[cyclopropyl(difluoro)methyl]benzenesulfinic acid
CID 156519145
terephthalic acid
CID 160582437
2-[4-[cyclopropyl(difluoro)methyl]phenyl]butanoic acid
CID 116992413
4-(1-fluoro-1-pyrrolidin-3-ylethyl)benzoic acid
CID 115042008
4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid
CID 151091518
4-[[[3-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid
CID 122031828

Frequently Asked Questions

What is the IUPAC name of 4-[cyclobutyl(difluoro)methyl]benzoic acid?
The IUPAC name of 4-[cyclobutyl(difluoro)methyl]benzoic acid (CID 69437237) is 4-[cyclobutyl(difluoro)methyl]benzoic acid.
What is the SMILES notation for 4-[cyclobutyl(difluoro)methyl]benzoic acid?
The canonical SMILES for 4-[cyclobutyl(difluoro)methyl]benzoic acid is O=C(O)c1ccc(C(F)(F)C2CCC2)cc1.
What is the InChIKey of 4-[cyclobutyl(difluoro)methyl]benzoic acid?
The InChIKey is VPKDUJJDYNCRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O2/c13-12(14,9-2-1-3-9)10-6-4-8(5-7-10)11(15)16/h4-7,9H,1-3H2,(H,15,16).
What are the key properties of 4-[cyclobutyl(difluoro)methyl]benzoic acid?
4-[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 4-[cyclobutyl(difluoro)methyl]benzoic acid is sourced from PubChem (CID 69437237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).