(2S,3R)-3-cyclohexyl-2-ethoxy-2-(1,1,2,2,3,3,3-heptafluoropropyl)oxirane

C13H17F7O2 — CID 15651933

IUPAC(2S,3R)-3-cyclohexyl-2-ethoxy-2-(1,1,2,2,3,3,3-heptafluoropropyl)oxirane
SMILESCCO[C@]1(C(F)(F)C(F)(F)C(F)(F)F)O[C@@H]1C1CCCCC1
InChIInChI=1S/C13H17F7O2/c1-2-21-10(9(22-10)8-6-4-3-5-7-8)11(14,15)12(16,17)13(18,19)20/h8-9H,2-7H2,1H3/t9-,10+/m1/s1
InChIKeyLAJNYWBNWLMJKH-ZJUUUORDSA-N
MW338.26 g/mol
LogP4.53
Rot. Bonds5

About (2S,3R)-3-cyclohexyl-2-ethoxy-2-(1,1,2,2,3,3,3-heptafluoropropyl)oxirane

(2S,3R)-3-cyclohexyl-2-ethoxy-2-(1,1,2,2,3,3,3-heptafluoropropyl)oxirane (PubChem CID 15651933) has the molecular formula C13H17F7O2 and a molecular weight of 338.26 g/mol. Its IUPAC name is (2S,3R)-3-cyclohexyl-2-ethoxy-2-(1,1,2,2,3,3,3-heptafluoropropyl)oxirane.

Molecular Properties

Compound Name(2S,3R)-3-cyclohexyl-2-ethoxy-2-(1,1,2,2,3,3,3-heptafluoropropyl)oxirane
PubChem CID15651933
Molecular FormulaC13H17F7O2
Molecular Weight338.26 g/mol
Exact Mass338.11
IUPAC Name(2S,3R)-3-cyclohexyl-2-ethoxy-2-(1,1,2,2,3,3,3-heptafluoropropyl)oxirane
SMILESCCO[C@]1(C(F)(F)C(F)(F)C(F)(F)F)O[C@@H]1C1CCCCC1
InChIInChI=1S/C13H17F7O2/c1-2-21-10(9(22-10)8-6-4-3-5-7-8)11(14,15)12(16,17)13(18,19)20/h8-9H,2-7H2,1H3/t9-,10+/m1/s1
InChIKeyLAJNYWBNWLMJKH-ZJUUUORDSA-N
XLogP4.53
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclohexyl-2-ethoxy-2-(1,1,2,2,3,3,3-heptafluoropropyl)oxirane?
The IUPAC name of (2S,3R)-3-cyclohexyl-2-ethoxy-2-(1,1,2,2,3,3,3-heptafluoropropyl)oxirane (CID 15651933) is (2S,3R)-3-cyclohexyl-2-ethoxy-2-(1,1,2,2,3,3,3-heptafluoropropyl)oxirane.
What is the SMILES notation for (2S,3R)-3-cyclohexyl-2-ethoxy-2-(1,1,2,2,3,3,3-heptafluoropropyl)oxirane?
The canonical SMILES for (2S,3R)-3-cyclohexyl-2-ethoxy-2-(1,1,2,2,3,3,3-heptafluoropropyl)oxirane is CCO[C@]1(C(F)(F)C(F)(F)C(F)(F)F)O[C@@H]1C1CCCCC1.
What is the InChIKey of (2S,3R)-3-cyclohexyl-2-ethoxy-2-(1,1,2,2,3,3,3-heptafluoropropyl)oxirane?
The InChIKey is LAJNYWBNWLMJKH-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H17F7O2/c1-2-21-10(9(22-10)8-6-4-3-5-7-8)11(14,15)12(16,17)13(18,19)20/h8-9H,2-7H2,1H3/t9-,10+/m1/s1.
What are the key properties of (2S,3R)-3-cyclohexyl-2-ethoxy-2-(1,1,2,2,3,3,3-heptafluoropropyl)oxirane?
(2S,3R)-3-cyclohexyl-2-ethoxy-2-(1,1,2,2,3,3,3-heptafluoropropyl)oxirane has a molecular weight of 338.26 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-cyclohexyl-2-ethoxy-2-(1,1,2,2,3,3,3-heptafluoropropyl)oxirane is sourced from PubChem (CID 15651933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).