(1S)-1-phenyl-1-[(2R,3S)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]ethanol

C17H15F3O2 — CID 10852293

IUPAC(1S)-1-phenyl-1-[(2R,3S)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]ethanol
SMILESC[C@](O)(c1ccccc1)[C@@H]1O[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H15F3O2/c1-16(21,12-5-3-2-4-6-12)15-14(22-15)11-7-9-13(10-8-11)17(18,19)20/h2-10,14-15,21H,1H3/t14-,15+,16-/m0/s1
InChIKeyVTYDJPLEHKIBLM-XHSDSOJGSA-N
MW308.30 g/mol
LogP4.05
Rot. Bonds3

About (1S)-1-phenyl-1-[(2R,3S)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]ethanol

(1S)-1-phenyl-1-[(2R,3S)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]ethanol (PubChem CID 10852293) has the molecular formula C17H15F3O2 and a molecular weight of 308.30 g/mol. Its IUPAC name is (1S)-1-phenyl-1-[(2R,3S)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-phenyl-1-[(2R,3S)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]ethanol
PubChem CID10852293
Molecular FormulaC17H15F3O2
Molecular Weight308.30 g/mol
Exact Mass308.10
IUPAC Name(1S)-1-phenyl-1-[(2R,3S)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]ethanol
SMILESC[C@](O)(c1ccccc1)[C@@H]1O[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H15F3O2/c1-16(21,12-5-3-2-4-6-12)15-14(22-15)11-7-9-13(10-8-11)17(18,19)20/h2-10,14-15,21H,1H3/t14-,15+,16-/m0/s1
InChIKeyVTYDJPLEHKIBLM-XHSDSOJGSA-N
XLogP4.05
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 54.05
H-Bond Donors ≤ 51
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 (1S)-1-phenyl-1-[(2R,3S)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]ethanol?
The IUPAC name of (1S)-1-phenyl-1-[(2R,3S)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]ethanol (CID 10852293) is (1S)-1-phenyl-1-[(2R,3S)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]ethanol.
What is the SMILES notation for (1S)-1-phenyl-1-[(2R,3S)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]ethanol?
The canonical SMILES for (1S)-1-phenyl-1-[(2R,3S)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]ethanol is C[C@](O)(c1ccccc1)[C@@H]1O[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (1S)-1-phenyl-1-[(2R,3S)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]ethanol?
The InChIKey is VTYDJPLEHKIBLM-XHSDSOJGSA-N. The full InChI is InChI=1S/C17H15F3O2/c1-16(21,12-5-3-2-4-6-12)15-14(22-15)11-7-9-13(10-8-11)17(18,19)20/h2-10,14-15,21H,1H3/t14-,15+,16-/m0/s1.
What are the key properties of (1S)-1-phenyl-1-[(2R,3S)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]ethanol?
(1S)-1-phenyl-1-[(2R,3S)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]ethanol has a molecular weight of 308.30 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-phenyl-1-[(2R,3S)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]ethanol is sourced from PubChem (CID 10852293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).