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

C7H7Cl2F3O2 — CID 19898044

IUPAC2,2-dichloro-3-methyl-3-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid
SMILESCC1(CC(F)(F)F)C(C(=O)O)C1(Cl)Cl
InChIInChI=1S/C7H7Cl2F3O2/c1-5(2-6(10,11)12)3(4(13)14)7(5,8)9/h3H,2H2,1H3,(H,13,14)
InChIKeyZZANFJKVFCHTMD-UHFFFAOYSA-N
MW251.03 g/mol
LogP2.83
Rot. Bonds2

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

2,2-dichloro-3-methyl-3-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid (PubChem CID 19898044) has the molecular formula C7H7Cl2F3O2 and a molecular weight of 251.03 g/mol. Its IUPAC name is 2,2-dichloro-3-methyl-3-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dichloro-3-methyl-3-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid
PubChem CID19898044
Molecular FormulaC7H7Cl2F3O2
Molecular Weight251.03 g/mol
Exact Mass249.98
IUPAC Name2,2-dichloro-3-methyl-3-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid
SMILESCC1(CC(F)(F)F)C(C(=O)O)C1(Cl)Cl
InChIInChI=1S/C7H7Cl2F3O2/c1-5(2-6(10,11)12)3(4(13)14)7(5,8)9/h3H,2H2,1H3,(H,13,14)
InChIKeyZZANFJKVFCHTMD-UHFFFAOYSA-N
XLogP2.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.03
LogP ≤ 52.83
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-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dichloro-3-methyl-3-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid (CID 19898044) is 2,2-dichloro-3-methyl-3-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dichloro-3-methyl-3-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dichloro-3-methyl-3-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid is CC1(CC(F)(F)F)C(C(=O)O)C1(Cl)Cl.
What is the InChIKey of 2,2-dichloro-3-methyl-3-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid?
The InChIKey is ZZANFJKVFCHTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl2F3O2/c1-5(2-6(10,11)12)3(4(13)14)7(5,8)9/h3H,2H2,1H3,(H,13,14).
What are the key properties of 2,2-dichloro-3-methyl-3-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid?
2,2-dichloro-3-methyl-3-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid has a molecular weight of 251.03 g/mol, XLogP of 2.83, 2 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-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 19898044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).