cis-(1S,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid;hydrochloride

C8H12Cl4O2 — CID 70378229

IUPACcis-(1S,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid;hydrochloride
SMILESCC1(C)[C@@H](CC(Cl)(Cl)Cl)[C@@H]1C(=O)O.Cl
InChIInChI=1S/C8H11Cl3O2.ClH/c1-7(2)4(3-8(9,10)11)5(7)6(12)13;/h4-5H,3H2,1-2H3,(H,12,13);1H/t4-,5+;/m0./s1
InChIKeyRYBIUWKGDWPDEL-UYXJWNHNSA-N
MW281.99 g/mol
LogP3.53
Rot. Bonds2

About cis-(1S,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid;hydrochloride

cis-(1S,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid;hydrochloride (PubChem CID 70378229) has the molecular formula C8H12Cl4O2 and a molecular weight of 281.99 g/mol. Its IUPAC name is cis-(1S,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Namecis-(1S,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid;hydrochloride
PubChem CID70378229
Molecular FormulaC8H12Cl4O2
Molecular Weight281.99 g/mol
Exact Mass279.96
IUPAC Namecis-(1S,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid;hydrochloride
SMILESCC1(C)[C@@H](CC(Cl)(Cl)Cl)[C@@H]1C(=O)O.Cl
InChIInChI=1S/C8H11Cl3O2.ClH/c1-7(2)4(3-8(9,10)11)5(7)6(12)13;/h4-5H,3H2,1-2H3,(H,12,13);1H/t4-,5+;/m0./s1
InChIKeyRYBIUWKGDWPDEL-UYXJWNHNSA-N
XLogP3.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.99
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze cis-(1S,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid;hydrochloride?
The IUPAC name of cis-(1S,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid;hydrochloride (CID 70378229) is cis-(1S,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for cis-(1S,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid;hydrochloride?
The canonical SMILES for cis-(1S,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid;hydrochloride is CC1(C)[C@@H](CC(Cl)(Cl)Cl)[C@@H]1C(=O)O.Cl.
What is the InChIKey of cis-(1S,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid;hydrochloride?
The InChIKey is RYBIUWKGDWPDEL-UYXJWNHNSA-N. The full InChI is InChI=1S/C8H11Cl3O2.ClH/c1-7(2)4(3-8(9,10)11)5(7)6(12)13;/h4-5H,3H2,1-2H3,(H,12,13);1H/t4-,5+;/m0./s1.
What are the key properties of cis-(1S,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid;hydrochloride?
cis-(1S,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid;hydrochloride has a molecular weight of 281.99 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 70378229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).