cis-ethyl (1S,2R)-2-formyl-1-(trifluoromethyl)cyclopropane-1-carboxylate

C8H9F3O3 — CID 166561105

IUPACcis-ethyl (1S,2R)-2-formyl-1-(trifluoromethyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(C(F)(F)F)C[C@H]1C=O
InChIInChI=1S/C8H9F3O3/c1-2-14-6(13)7(8(9,10)11)3-5(7)4-12/h4-5H,2-3H2,1H3/t5-,7-/m0/s1
InChIKeyODEQNBUXHIPOGN-FSPLSTOPSA-N
MW210.15 g/mol
LogP1.32
Rot. Bonds3

About cis-ethyl (1S,2R)-2-formyl-1-(trifluoromethyl)cyclopropane-1-carboxylate

cis-ethyl (1S,2R)-2-formyl-1-(trifluoromethyl)cyclopropane-1-carboxylate (PubChem CID 166561105) has the molecular formula C8H9F3O3 and a molecular weight of 210.15 g/mol. Its IUPAC name is cis-ethyl (1S,2R)-2-formyl-1-(trifluoromethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,2R)-2-formyl-1-(trifluoromethyl)cyclopropane-1-carboxylate
PubChem CID166561105
Molecular FormulaC8H9F3O3
Molecular Weight210.15 g/mol
Exact Mass210.05
IUPAC Namecis-ethyl (1S,2R)-2-formyl-1-(trifluoromethyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(C(F)(F)F)C[C@H]1C=O
InChIInChI=1S/C8H9F3O3/c1-2-14-6(13)7(8(9,10)11)3-5(7)4-12/h4-5H,2-3H2,1H3/t5-,7-/m0/s1
InChIKeyODEQNBUXHIPOGN-FSPLSTOPSA-N
XLogP1.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,2R)-2-formyl-1-(trifluoromethyl)cyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,2R)-2-formyl-1-(trifluoromethyl)cyclopropane-1-carboxylate (CID 166561105) is cis-ethyl (1S,2R)-2-formyl-1-(trifluoromethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,2R)-2-formyl-1-(trifluoromethyl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,2R)-2-formyl-1-(trifluoromethyl)cyclopropane-1-carboxylate is CCOC(=O)[C@]1(C(F)(F)F)C[C@H]1C=O.
What is the InChIKey of cis-ethyl (1S,2R)-2-formyl-1-(trifluoromethyl)cyclopropane-1-carboxylate?
The InChIKey is ODEQNBUXHIPOGN-FSPLSTOPSA-N. The full InChI is InChI=1S/C8H9F3O3/c1-2-14-6(13)7(8(9,10)11)3-5(7)4-12/h4-5H,2-3H2,1H3/t5-,7-/m0/s1.
What are the key properties of cis-ethyl (1S,2R)-2-formyl-1-(trifluoromethyl)cyclopropane-1-carboxylate?
cis-ethyl (1S,2R)-2-formyl-1-(trifluoromethyl)cyclopropane-1-carboxylate has a molecular weight of 210.15 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,2R)-2-formyl-1-(trifluoromethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 166561105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).