(2S,3R)-3-(cyclohexylmethyl)-2-ethoxy-2-(trifluoromethyl)oxirane

C12H19F3O2 — CID 15651922

IUPAC(2S,3R)-3-(cyclohexylmethyl)-2-ethoxy-2-(trifluoromethyl)oxirane
SMILESCCO[C@]1(C(F)(F)F)O[C@@H]1CC1CCCCC1
InChIInChI=1S/C12H19F3O2/c1-2-16-11(12(13,14)15)10(17-11)8-9-6-4-3-5-7-9/h9-10H,2-8H2,1H3/t10-,11+/m1/s1
InChIKeyHOPVNFUJWHTLGL-MNOVXSKESA-N
MW252.28 g/mol
LogP3.65
Rot. Bonds4

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

(2S,3R)-3-(cyclohexylmethyl)-2-ethoxy-2-(trifluoromethyl)oxirane (PubChem CID 15651922) has the molecular formula C12H19F3O2 and a molecular weight of 252.28 g/mol. Its IUPAC name is (2S,3R)-3-(cyclohexylmethyl)-2-ethoxy-2-(trifluoromethyl)oxirane.

Molecular Properties

Compound Name(2S,3R)-3-(cyclohexylmethyl)-2-ethoxy-2-(trifluoromethyl)oxirane
PubChem CID15651922
Molecular FormulaC12H19F3O2
Molecular Weight252.28 g/mol
Exact Mass252.13
IUPAC Name(2S,3R)-3-(cyclohexylmethyl)-2-ethoxy-2-(trifluoromethyl)oxirane
SMILESCCO[C@]1(C(F)(F)F)O[C@@H]1CC1CCCCC1
InChIInChI=1S/C12H19F3O2/c1-2-16-11(12(13,14)15)10(17-11)8-9-6-4-3-5-7-9/h9-10H,2-8H2,1H3/t10-,11+/m1/s1
InChIKeyHOPVNFUJWHTLGL-MNOVXSKESA-N
XLogP3.65
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(trifluoromethyl)oxirane?
The IUPAC name of (2S,3R)-3-(cyclohexylmethyl)-2-ethoxy-2-(trifluoromethyl)oxirane (CID 15651922) is (2S,3R)-3-(cyclohexylmethyl)-2-ethoxy-2-(trifluoromethyl)oxirane.
What is the SMILES notation for (2S,3R)-3-(cyclohexylmethyl)-2-ethoxy-2-(trifluoromethyl)oxirane?
The canonical SMILES for (2S,3R)-3-(cyclohexylmethyl)-2-ethoxy-2-(trifluoromethyl)oxirane is CCO[C@]1(C(F)(F)F)O[C@@H]1CC1CCCCC1.
What is the InChIKey of (2S,3R)-3-(cyclohexylmethyl)-2-ethoxy-2-(trifluoromethyl)oxirane?
The InChIKey is HOPVNFUJWHTLGL-MNOVXSKESA-N. The full InChI is InChI=1S/C12H19F3O2/c1-2-16-11(12(13,14)15)10(17-11)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-(trifluoromethyl)oxirane?
(2S,3R)-3-(cyclohexylmethyl)-2-ethoxy-2-(trifluoromethyl)oxirane has a molecular weight of 252.28 g/mol, XLogP of 3.65, 4 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-(trifluoromethyl)oxirane is sourced from PubChem (CID 15651922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).