(5S)-3-(2-phenylethyl)-5-(trichloromethyl)-4H-1,2-oxazol-5-ol

C12H12Cl3NO2 — CID 71745008

IUPAC(5S)-3-(2-phenylethyl)-5-(trichloromethyl)-4H-1,2-oxazol-5-ol
SMILESO[C@@]1(C(Cl)(Cl)Cl)CC(CCc2ccccc2)=NO1
InChIInChI=1S/C12H12Cl3NO2/c13-12(14,15)11(17)8-10(16-18-11)7-6-9-4-2-1-3-5-9/h1-5,17H,6-8H2/t11-/m0/s1
InChIKeyRIWOTXIXUXBDSP-NSHDSACASA-N
MW308.59 g/mol
LogP3.45
Rot. Bonds3

About (5S)-3-(2-phenylethyl)-5-(trichloromethyl)-4H-1,2-oxazol-5-ol

(5S)-3-(2-phenylethyl)-5-(trichloromethyl)-4H-1,2-oxazol-5-ol (PubChem CID 71745008) has the molecular formula C12H12Cl3NO2 and a molecular weight of 308.59 g/mol. Its IUPAC name is (5S)-3-(2-phenylethyl)-5-(trichloromethyl)-4H-1,2-oxazol-5-ol.

Molecular Properties

Compound Name(5S)-3-(2-phenylethyl)-5-(trichloromethyl)-4H-1,2-oxazol-5-ol
PubChem CID71745008
Molecular FormulaC12H12Cl3NO2
Molecular Weight308.59 g/mol
Exact Mass306.99
IUPAC Name(5S)-3-(2-phenylethyl)-5-(trichloromethyl)-4H-1,2-oxazol-5-ol
SMILESO[C@@]1(C(Cl)(Cl)Cl)CC(CCc2ccccc2)=NO1
InChIInChI=1S/C12H12Cl3NO2/c13-12(14,15)11(17)8-10(16-18-11)7-6-9-4-2-1-3-5-9/h1-5,17H,6-8H2/t11-/m0/s1
InChIKeyRIWOTXIXUXBDSP-NSHDSACASA-N
XLogP3.45
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.59
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-(2-phenylethyl)-5-(trichloromethyl)-4H-1,2-oxazol-5-ol?
The IUPAC name of (5S)-3-(2-phenylethyl)-5-(trichloromethyl)-4H-1,2-oxazol-5-ol (CID 71745008) is (5S)-3-(2-phenylethyl)-5-(trichloromethyl)-4H-1,2-oxazol-5-ol.
What is the SMILES notation for (5S)-3-(2-phenylethyl)-5-(trichloromethyl)-4H-1,2-oxazol-5-ol?
The canonical SMILES for (5S)-3-(2-phenylethyl)-5-(trichloromethyl)-4H-1,2-oxazol-5-ol is O[C@@]1(C(Cl)(Cl)Cl)CC(CCc2ccccc2)=NO1.
What is the InChIKey of (5S)-3-(2-phenylethyl)-5-(trichloromethyl)-4H-1,2-oxazol-5-ol?
The InChIKey is RIWOTXIXUXBDSP-NSHDSACASA-N. The full InChI is InChI=1S/C12H12Cl3NO2/c13-12(14,15)11(17)8-10(16-18-11)7-6-9-4-2-1-3-5-9/h1-5,17H,6-8H2/t11-/m0/s1.
What are the key properties of (5S)-3-(2-phenylethyl)-5-(trichloromethyl)-4H-1,2-oxazol-5-ol?
(5S)-3-(2-phenylethyl)-5-(trichloromethyl)-4H-1,2-oxazol-5-ol has a molecular weight of 308.59 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(2-phenylethyl)-5-(trichloromethyl)-4H-1,2-oxazol-5-ol is sourced from PubChem (CID 71745008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).