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

C8H10Cl2F2O2 — CID 57137603

IUPAC2-[chloro(difluoro)methyl]-2-(chloromethyl)-3,3-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1(CCl)C(F)(F)Cl
InChIInChI=1S/C8H10Cl2F2O2/c1-6(2)4(5(13)14)7(6,3-9)8(10,11)12/h4H,3H2,1-2H3,(H,13,14)
InChIKeyAINBHRQOKODIEP-UHFFFAOYSA-N
MW247.07 g/mol
LogP2.78
Rot. Bonds3

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

2-[chloro(difluoro)methyl]-2-(chloromethyl)-3,3-dimethylcyclopropane-1-carboxylic acid (PubChem CID 57137603) has the molecular formula C8H10Cl2F2O2 and a molecular weight of 247.07 g/mol. Its IUPAC name is 2-[chloro(difluoro)methyl]-2-(chloromethyl)-3,3-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[chloro(difluoro)methyl]-2-(chloromethyl)-3,3-dimethylcyclopropane-1-carboxylic acid
PubChem CID57137603
Molecular FormulaC8H10Cl2F2O2
Molecular Weight247.07 g/mol
Exact Mass246.00
IUPAC Name2-[chloro(difluoro)methyl]-2-(chloromethyl)-3,3-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1(CCl)C(F)(F)Cl
InChIInChI=1S/C8H10Cl2F2O2/c1-6(2)4(5(13)14)7(6,3-9)8(10,11)12/h4H,3H2,1-2H3,(H,13,14)
InChIKeyAINBHRQOKODIEP-UHFFFAOYSA-N
XLogP2.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.07
LogP ≤ 52.78
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 2-[chloro(difluoro)methyl]-2-(chloromethyl)-3,3-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 2-[chloro(difluoro)methyl]-2-(chloromethyl)-3,3-dimethylcyclopropane-1-carboxylic acid (CID 57137603) is 2-[chloro(difluoro)methyl]-2-(chloromethyl)-3,3-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[chloro(difluoro)methyl]-2-(chloromethyl)-3,3-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[chloro(difluoro)methyl]-2-(chloromethyl)-3,3-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1(CCl)C(F)(F)Cl.
What is the InChIKey of 2-[chloro(difluoro)methyl]-2-(chloromethyl)-3,3-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is AINBHRQOKODIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl2F2O2/c1-6(2)4(5(13)14)7(6,3-9)8(10,11)12/h4H,3H2,1-2H3,(H,13,14).
What are the key properties of 2-[chloro(difluoro)methyl]-2-(chloromethyl)-3,3-dimethylcyclopropane-1-carboxylic acid?
2-[chloro(difluoro)methyl]-2-(chloromethyl)-3,3-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 247.07 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(difluoro)methyl]-2-(chloromethyl)-3,3-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 57137603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).