(2S,3R)-3-(cyclohexylmethyl)-2-ethoxy-2-(1,1,2,2,2-pentafluoroethyl)oxirane

C13H19F5O2 — CID 15651925

IUPAC(2S,3R)-3-(cyclohexylmethyl)-2-ethoxy-2-(1,1,2,2,2-pentafluoroethyl)oxirane
SMILESCCO[C@]1(C(F)(F)C(F)(F)F)O[C@@H]1CC1CCCCC1
InChIInChI=1S/C13H19F5O2/c1-2-19-11(12(14,15)13(16,17)18)10(20-11)8-9-6-4-3-5-7-9/h9-10H,2-8H2,1H3/t10-,11+/m1/s1
InChIKeyMRWZYFWOJQGGRY-MNOVXSKESA-N
MW302.28 g/mol
LogP4.29
Rot. Bonds5

About (2S,3R)-3-(cyclohexylmethyl)-2-ethoxy-2-(1,1,2,2,2-pentafluoroethyl)oxirane

(2S,3R)-3-(cyclohexylmethyl)-2-ethoxy-2-(1,1,2,2,2-pentafluoroethyl)oxirane (PubChem CID 15651925) has the molecular formula C13H19F5O2 and a molecular weight of 302.28 g/mol. Its IUPAC name is (2S,3R)-3-(cyclohexylmethyl)-2-ethoxy-2-(1,1,2,2,2-pentafluoroethyl)oxirane.

Molecular Properties

Compound Name(2S,3R)-3-(cyclohexylmethyl)-2-ethoxy-2-(1,1,2,2,2-pentafluoroethyl)oxirane
PubChem CID15651925
Molecular FormulaC13H19F5O2
Molecular Weight302.28 g/mol
Exact Mass302.13
IUPAC Name(2S,3R)-3-(cyclohexylmethyl)-2-ethoxy-2-(1,1,2,2,2-pentafluoroethyl)oxirane
SMILESCCO[C@]1(C(F)(F)C(F)(F)F)O[C@@H]1CC1CCCCC1
InChIInChI=1S/C13H19F5O2/c1-2-19-11(12(14,15)13(16,17)18)10(20-11)8-9-6-4-3-5-7-9/h9-10H,2-8H2,1H3/t10-,11+/m1/s1
InChIKeyMRWZYFWOJQGGRY-MNOVXSKESA-N
XLogP4.29
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 54.29
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-(cyclohexylmethyl)-2-ethoxy-2-(1,1,2,2,2-pentafluoroethyl)oxirane?
The IUPAC name of (2S,3R)-3-(cyclohexylmethyl)-2-ethoxy-2-(1,1,2,2,2-pentafluoroethyl)oxirane (CID 15651925) is (2S,3R)-3-(cyclohexylmethyl)-2-ethoxy-2-(1,1,2,2,2-pentafluoroethyl)oxirane.
What is the SMILES notation for (2S,3R)-3-(cyclohexylmethyl)-2-ethoxy-2-(1,1,2,2,2-pentafluoroethyl)oxirane?
The canonical SMILES for (2S,3R)-3-(cyclohexylmethyl)-2-ethoxy-2-(1,1,2,2,2-pentafluoroethyl)oxirane is CCO[C@]1(C(F)(F)C(F)(F)F)O[C@@H]1CC1CCCCC1.
What is the InChIKey of (2S,3R)-3-(cyclohexylmethyl)-2-ethoxy-2-(1,1,2,2,2-pentafluoroethyl)oxirane?
The InChIKey is MRWZYFWOJQGGRY-MNOVXSKESA-N. The full InChI is InChI=1S/C13H19F5O2/c1-2-19-11(12(14,15)13(16,17)18)10(20-11)8-9-6-4-3-5-7-9/h9-10H,2-8H2,1H3/t10-,11+/m1/s1.
What are the key properties of (2S,3R)-3-(cyclohexylmethyl)-2-ethoxy-2-(1,1,2,2,2-pentafluoroethyl)oxirane?
(2S,3R)-3-(cyclohexylmethyl)-2-ethoxy-2-(1,1,2,2,2-pentafluoroethyl)oxirane has a molecular weight of 302.28 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(cyclohexylmethyl)-2-ethoxy-2-(1,1,2,2,2-pentafluoroethyl)oxirane is sourced from PubChem (CID 15651925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).