1-[(2,5-difluorophenyl)methyl]cyclobutane-1-carboxylic acid

C12H12F2O2 — CID 65195023

IUPAC1-[(2,5-difluorophenyl)methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Cc2cc(F)ccc2F)CCC1
InChIInChI=1S/C12H12F2O2/c13-9-2-3-10(14)8(6-9)7-12(11(15)16)4-1-5-12/h2-3,6H,1,4-5,7H2,(H,15,16)
InChIKeyVYJCRSNDTINTKG-UHFFFAOYSA-N
MW226.22 g/mol
LogP2.76
Rot. Bonds3

About 1-[(2,5-difluorophenyl)methyl]cyclobutane-1-carboxylic acid

1-[(2,5-difluorophenyl)methyl]cyclobutane-1-carboxylic acid (PubChem CID 65195023) has the molecular formula C12H12F2O2 and a molecular weight of 226.22 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]cyclobutane-1-carboxylic acid
PubChem CID65195023
Molecular FormulaC12H12F2O2
Molecular Weight226.22 g/mol
Exact Mass226.08
IUPAC Name1-[(2,5-difluorophenyl)methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Cc2cc(F)ccc2F)CCC1
InChIInChI=1S/C12H12F2O2/c13-9-2-3-10(14)8(6-9)7-12(11(15)16)4-1-5-12/h2-3,6H,1,4-5,7H2,(H,15,16)
InChIKeyVYJCRSNDTINTKG-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[(2,5-difluorophenyl)methyl]piperidine-4-carboxylic acid
CID 55178571
1-[(5-bromo-2-fluorophenyl)methyl]cyclopropane-1-carboxylic acid
CID 66023748
1-[(5-fluoro-2-nitrophenyl)methyl]cyclohexane-1-carboxylic acid
CID 62739549
1-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 63377776
1-[(3-fluorophenyl)methyl]cyclobutane-1-carboxylic acid
CID 65194237
1-[(5-fluoro-2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid
CID 105375889
4-[(5-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 55178564
1-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]-N-methylcyclobutane-1-carboxamide
CID 115183542
[1-[(2,5-difluorophenyl)methyl]cyclobutyl]methanamine
CID 65194577
1-[(2-chloro-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 102621060
1-[(2,5-difluorophenyl)methyl]-2,3-dihydroindene-1-carboxylic acid
CID 65407201
1-[(2,4-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65394534

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]cyclobutane-1-carboxylic acid (CID 65195023) is 1-[(2,5-difluorophenyl)methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]cyclobutane-1-carboxylic acid is O=C(O)C1(Cc2cc(F)ccc2F)CCC1.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]cyclobutane-1-carboxylic acid?
The InChIKey is VYJCRSNDTINTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O2/c13-9-2-3-10(14)8(6-9)7-12(11(15)16)4-1-5-12/h2-3,6H,1,4-5,7H2,(H,15,16).
What are the key properties of 1-[(2,5-difluorophenyl)methyl]cyclobutane-1-carboxylic acid?
1-[(2,5-difluorophenyl)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 226.22 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 65195023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).