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

C10H13Cl2F3O2 — CID 12942377

IUPACmethyl 3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)C1C(CC(Cl)(Cl)C(F)(F)F)C1(C)C
InChIInChI=1S/C10H13Cl2F3O2/c1-8(2)5(6(8)7(16)17-3)4-9(11,12)10(13,14)15/h5-6H,4H2,1-3H3
InChIKeyRIELLBIGLBNVIU-UHFFFAOYSA-N
MW293.11 g/mol
LogP3.56
Rot. Bonds3

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

methyl 3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 12942377) has the molecular formula C10H13Cl2F3O2 and a molecular weight of 293.11 g/mol. Its IUPAC name is methyl 3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID12942377
Molecular FormulaC10H13Cl2F3O2
Molecular Weight293.11 g/mol
Exact Mass292.02
IUPAC Namemethyl 3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)C1C(CC(Cl)(Cl)C(F)(F)F)C1(C)C
InChIInChI=1S/C10H13Cl2F3O2/c1-8(2)5(6(8)7(16)17-3)4-9(11,12)10(13,14)15/h5-6H,4H2,1-3H3
InChIKeyRIELLBIGLBNVIU-UHFFFAOYSA-N
XLogP3.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.11
LogP ≤ 53.56
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 methyl 3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of methyl 3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 12942377) is methyl 3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate is COC(=O)C1C(CC(Cl)(Cl)C(F)(F)F)C1(C)C.
What is the InChIKey of methyl 3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is RIELLBIGLBNVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl2F3O2/c1-8(2)5(6(8)7(16)17-3)4-9(11,12)10(13,14)15/h5-6H,4H2,1-3H3.
What are the key properties of methyl 3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate?
methyl 3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 293.11 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 12942377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).