1-(2,6-difluoro-3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid

C13H14F2O2 — CID 117352864

IUPAC1-(2,6-difluoro-3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid
SMILESCC(C)c1ccc(F)c(C2(C(=O)O)CC2)c1F
InChIInChI=1S/C13H14F2O2/c1-7(2)8-3-4-9(14)10(11(8)15)13(5-6-13)12(16)17/h3-4,7H,5-6H2,1-2H3,(H,16,17)
InChIKeyAUULYTNPIYMXOM-UHFFFAOYSA-N
MW240.25 g/mol
LogP3.20
Rot. Bonds3

About 1-(2,6-difluoro-3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid

1-(2,6-difluoro-3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid (PubChem CID 117352864) has the molecular formula C13H14F2O2 and a molecular weight of 240.25 g/mol. Its IUPAC name is 1-(2,6-difluoro-3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,6-difluoro-3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid
PubChem CID117352864
Molecular FormulaC13H14F2O2
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name1-(2,6-difluoro-3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid
SMILESCC(C)c1ccc(F)c(C2(C(=O)O)CC2)c1F
InChIInChI=1S/C13H14F2O2/c1-7(2)8-3-4-9(14)10(11(8)15)13(5-6-13)12(16)17/h3-4,7H,5-6H2,1-2H3,(H,16,17)
InChIKeyAUULYTNPIYMXOM-UHFFFAOYSA-N
XLogP3.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluoro-3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(2,6-difluoro-3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid (CID 117352864) is 1-(2,6-difluoro-3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(2,6-difluoro-3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(2,6-difluoro-3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid is CC(C)c1ccc(F)c(C2(C(=O)O)CC2)c1F.
What is the InChIKey of 1-(2,6-difluoro-3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is AUULYTNPIYMXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O2/c1-7(2)8-3-4-9(14)10(11(8)15)13(5-6-13)12(16)17/h3-4,7H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 1-(2,6-difluoro-3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid?
1-(2,6-difluoro-3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 240.25 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluoro-3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117352864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).