3-[chloro(difluoro)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C7H9ClF2O2 — CID 56998473

IUPAC3-[chloro(difluoro)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(F)(F)Cl
InChIInChI=1S/C7H9ClF2O2/c1-6(2)3(5(11)12)4(6)7(8,9)10/h3-4H,1-2H3,(H,11,12)
InChIKeyXOKUSNMDCOWSEZ-UHFFFAOYSA-N
MW198.60 g/mol
LogP2.17
Rot. Bonds2

About 3-[chloro(difluoro)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[chloro(difluoro)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 56998473) has the molecular formula C7H9ClF2O2 and a molecular weight of 198.60 g/mol. Its IUPAC name is 3-[chloro(difluoro)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[chloro(difluoro)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID56998473
Molecular FormulaC7H9ClF2O2
Molecular Weight198.60 g/mol
Exact Mass198.03
IUPAC Name3-[chloro(difluoro)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(F)(F)Cl
InChIInChI=1S/C7H9ClF2O2/c1-6(2)3(5(11)12)4(6)7(8,9)10/h3-4H,1-2H3,(H,11,12)
InChIKeyXOKUSNMDCOWSEZ-UHFFFAOYSA-N
XLogP2.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.60
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[chloro(difluoro)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[chloro(difluoro)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 56998473) is 3-[chloro(difluoro)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[chloro(difluoro)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[chloro(difluoro)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1C(F)(F)Cl.
What is the InChIKey of 3-[chloro(difluoro)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is XOKUSNMDCOWSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClF2O2/c1-6(2)3(5(11)12)4(6)7(8,9)10/h3-4H,1-2H3,(H,11,12).
What are the key properties of 3-[chloro(difluoro)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[chloro(difluoro)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 198.60 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(difluoro)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 56998473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).