2,2-dichloro-3-methyl-3-(trifluoromethyl)cyclopropane-1-carboxylic acid

C6H5Cl2F3O2 — CID 19898048

IUPAC2,2-dichloro-3-methyl-3-(trifluoromethyl)cyclopropane-1-carboxylic acid
SMILESCC1(C(F)(F)F)C(C(=O)O)C1(Cl)Cl
InChIInChI=1S/C6H5Cl2F3O2/c1-4(6(9,10)11)2(3(12)13)5(4,7)8/h2H,1H3,(H,12,13)
InChIKeyASVBUCMHWRMUCQ-UHFFFAOYSA-N
MW237.00 g/mol
LogP2.44
Rot. Bonds1

About 2,2-dichloro-3-methyl-3-(trifluoromethyl)cyclopropane-1-carboxylic acid

2,2-dichloro-3-methyl-3-(trifluoromethyl)cyclopropane-1-carboxylic acid (PubChem CID 19898048) has the molecular formula C6H5Cl2F3O2 and a molecular weight of 237.00 g/mol. Its IUPAC name is 2,2-dichloro-3-methyl-3-(trifluoromethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dichloro-3-methyl-3-(trifluoromethyl)cyclopropane-1-carboxylic acid
PubChem CID19898048
Molecular FormulaC6H5Cl2F3O2
Molecular Weight237.00 g/mol
Exact Mass235.96
IUPAC Name2,2-dichloro-3-methyl-3-(trifluoromethyl)cyclopropane-1-carboxylic acid
SMILESCC1(C(F)(F)F)C(C(=O)O)C1(Cl)Cl
InChIInChI=1S/C6H5Cl2F3O2/c1-4(6(9,10)11)2(3(12)13)5(4,7)8/h2H,1H3,(H,12,13)
InChIKeyASVBUCMHWRMUCQ-UHFFFAOYSA-N
XLogP2.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.00
LogP ≤ 52.44
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 2,2-dichloro-3-methyl-3-(trifluoromethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dichloro-3-methyl-3-(trifluoromethyl)cyclopropane-1-carboxylic acid (CID 19898048) is 2,2-dichloro-3-methyl-3-(trifluoromethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dichloro-3-methyl-3-(trifluoromethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dichloro-3-methyl-3-(trifluoromethyl)cyclopropane-1-carboxylic acid is CC1(C(F)(F)F)C(C(=O)O)C1(Cl)Cl.
What is the InChIKey of 2,2-dichloro-3-methyl-3-(trifluoromethyl)cyclopropane-1-carboxylic acid?
The InChIKey is ASVBUCMHWRMUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl2F3O2/c1-4(6(9,10)11)2(3(12)13)5(4,7)8/h2H,1H3,(H,12,13).
What are the key properties of 2,2-dichloro-3-methyl-3-(trifluoromethyl)cyclopropane-1-carboxylic acid?
2,2-dichloro-3-methyl-3-(trifluoromethyl)cyclopropane-1-carboxylic acid has a molecular weight of 237.00 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-3-methyl-3-(trifluoromethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 19898048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).