1-[(2S,3R)-3-cyclohexyloxiran-2-yl]-2,2,2-trifluoroethane-1,1-diol

C10H15F3O3 — CID 134999621

IUPAC1-[(2S,3R)-3-cyclohexyloxiran-2-yl]-2,2,2-trifluoroethane-1,1-diol
SMILESOC(O)([C@H]1O[C@@H]1C1CCCCC1)C(F)(F)F
InChIInChI=1S/C10H15F3O3/c11-10(12,13)9(14,15)8-7(16-8)6-4-2-1-3-5-6/h6-8,14-15H,1-5H2/t7-,8+/m1/s1
InChIKeyYWUDTESAJRMRRP-SFYZADRCSA-N
MW240.22 g/mol
LogP1.58
Rot. Bonds2

About 1-[(2S,3R)-3-cyclohexyloxiran-2-yl]-2,2,2-trifluoroethane-1,1-diol

1-[(2S,3R)-3-cyclohexyloxiran-2-yl]-2,2,2-trifluoroethane-1,1-diol (PubChem CID 134999621) has the molecular formula C10H15F3O3 and a molecular weight of 240.22 g/mol. Its IUPAC name is 1-[(2S,3R)-3-cyclohexyloxiran-2-yl]-2,2,2-trifluoroethane-1,1-diol.

Molecular Properties

Compound Name1-[(2S,3R)-3-cyclohexyloxiran-2-yl]-2,2,2-trifluoroethane-1,1-diol
PubChem CID134999621
Molecular FormulaC10H15F3O3
Molecular Weight240.22 g/mol
Exact Mass240.10
IUPAC Name1-[(2S,3R)-3-cyclohexyloxiran-2-yl]-2,2,2-trifluoroethane-1,1-diol
SMILESOC(O)([C@H]1O[C@@H]1C1CCCCC1)C(F)(F)F
InChIInChI=1S/C10H15F3O3/c11-10(12,13)9(14,15)8-7(16-8)6-4-2-1-3-5-6/h6-8,14-15H,1-5H2/t7-,8+/m1/s1
InChIKeyYWUDTESAJRMRRP-SFYZADRCSA-N
XLogP1.58
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-cyclohexyloxiran-2-yl]-2,2,2-trifluoroethane-1,1-diol?
The IUPAC name of 1-[(2S,3R)-3-cyclohexyloxiran-2-yl]-2,2,2-trifluoroethane-1,1-diol (CID 134999621) is 1-[(2S,3R)-3-cyclohexyloxiran-2-yl]-2,2,2-trifluoroethane-1,1-diol.
What is the SMILES notation for 1-[(2S,3R)-3-cyclohexyloxiran-2-yl]-2,2,2-trifluoroethane-1,1-diol?
The canonical SMILES for 1-[(2S,3R)-3-cyclohexyloxiran-2-yl]-2,2,2-trifluoroethane-1,1-diol is OC(O)([C@H]1O[C@@H]1C1CCCCC1)C(F)(F)F.
What is the InChIKey of 1-[(2S,3R)-3-cyclohexyloxiran-2-yl]-2,2,2-trifluoroethane-1,1-diol?
The InChIKey is YWUDTESAJRMRRP-SFYZADRCSA-N. The full InChI is InChI=1S/C10H15F3O3/c11-10(12,13)9(14,15)8-7(16-8)6-4-2-1-3-5-6/h6-8,14-15H,1-5H2/t7-,8+/m1/s1.
What are the key properties of 1-[(2S,3R)-3-cyclohexyloxiran-2-yl]-2,2,2-trifluoroethane-1,1-diol?
1-[(2S,3R)-3-cyclohexyloxiran-2-yl]-2,2,2-trifluoroethane-1,1-diol has a molecular weight of 240.22 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-cyclohexyloxiran-2-yl]-2,2,2-trifluoroethane-1,1-diol is sourced from PubChem (CID 134999621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).