ethyl 3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate

C11H15Cl2F3O2 — CID 14686121

IUPACethyl 3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1C(CC(Cl)(Cl)C(F)(F)F)C1(C)C
InChIInChI=1S/C11H15Cl2F3O2/c1-4-18-8(17)7-6(9(7,2)3)5-10(12,13)11(14,15)16/h6-7H,4-5H2,1-3H3
InChIKeyOUHOJUMYLJFJFW-UHFFFAOYSA-N
MW307.14 g/mol
LogP3.95
Rot. Bonds4

About ethyl 3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate

ethyl 3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 14686121) has the molecular formula C11H15Cl2F3O2 and a molecular weight of 307.14 g/mol. Its IUPAC name is ethyl 3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID14686121
Molecular FormulaC11H15Cl2F3O2
Molecular Weight307.14 g/mol
Exact Mass306.04
IUPAC Nameethyl 3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1C(CC(Cl)(Cl)C(F)(F)F)C1(C)C
InChIInChI=1S/C11H15Cl2F3O2/c1-4-18-8(17)7-6(9(7,2)3)5-10(12,13)11(14,15)16/h6-7H,4-5H2,1-3H3
InChIKeyOUHOJUMYLJFJFW-UHFFFAOYSA-N
XLogP3.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.14
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 ethyl 3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of ethyl 3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 14686121) is ethyl 3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl 3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate is CCOC(=O)C1C(CC(Cl)(Cl)C(F)(F)F)C1(C)C.
What is the InChIKey of ethyl 3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is OUHOJUMYLJFJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl2F3O2/c1-4-18-8(17)7-6(9(7,2)3)5-10(12,13)11(14,15)16/h6-7H,4-5H2,1-3H3.
What are the key properties of ethyl 3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate?
ethyl 3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 307.14 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 14686121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).