2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid

C8H11Cl3O2 — CID 12546554

IUPAC2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)C(CC(Cl)(Cl)Cl)C1C(=O)O
InChIInChI=1S/C8H11Cl3O2/c1-7(2)4(3-8(9,10)11)5(7)6(12)13/h4-5H,3H2,1-2H3,(H,12,13)
InChIKeyNZWWZHKTQANWRM-UHFFFAOYSA-N
MW245.53 g/mol
LogP3.10
Rot. Bonds2

About 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid

2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid (PubChem CID 12546554) has the molecular formula C8H11Cl3O2 and a molecular weight of 245.53 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid
PubChem CID12546554
Molecular FormulaC8H11Cl3O2
Molecular Weight245.53 g/mol
Exact Mass243.98
IUPAC Name2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)C(CC(Cl)(Cl)Cl)C1C(=O)O
InChIInChI=1S/C8H11Cl3O2/c1-7(2)4(3-8(9,10)11)5(7)6(12)13/h4-5H,3H2,1-2H3,(H,12,13)
InChIKeyNZWWZHKTQANWRM-UHFFFAOYSA-N
XLogP3.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.53
LogP ≤ 53.10
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-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid (CID 12546554) is 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid is CC1(C)C(CC(Cl)(Cl)Cl)C1C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid?
The InChIKey is NZWWZHKTQANWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl3O2/c1-7(2)4(3-8(9,10)11)5(7)6(12)13/h4-5H,3H2,1-2H3,(H,12,13).
What are the key properties of 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid has a molecular weight of 245.53 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 12546554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).