(4S,5R)-2-methyl-5-(2-phenylethynyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole

C13H10F3NO — CID 134966853

IUPAC(4S,5R)-2-methyl-5-(2-phenylethynyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole
SMILESCC1=N[C@H](C(F)(F)F)[C@@H](C#Cc2ccccc2)O1
InChIInChI=1S/C13H10F3NO/c1-9-17-12(13(14,15)16)11(18-9)8-7-10-5-3-2-4-6-10/h2-6,11-12H,1H3/t11-,12+/m1/s1
InChIKeyNVZNDBOISYGOMJ-NEPJUHHUSA-N
MW253.22 g/mol
LogP2.79
Rot. Bonds

About (4S,5R)-2-methyl-5-(2-phenylethynyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole

(4S,5R)-2-methyl-5-(2-phenylethynyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole (PubChem CID 134966853) has the molecular formula C13H10F3NO and a molecular weight of 253.22 g/mol. Its IUPAC name is (4S,5R)-2-methyl-5-(2-phenylethynyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5R)-2-methyl-5-(2-phenylethynyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole
PubChem CID134966853
Molecular FormulaC13H10F3NO
Molecular Weight253.22 g/mol
Exact Mass253.07
IUPAC Name(4S,5R)-2-methyl-5-(2-phenylethynyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole
SMILESCC1=N[C@H](C(F)(F)F)[C@@H](C#Cc2ccccc2)O1
InChIInChI=1S/C13H10F3NO/c1-9-17-12(13(14,15)16)11(18-9)8-7-10-5-3-2-4-6-10/h2-6,11-12H,1H3/t11-,12+/m1/s1
InChIKeyNVZNDBOISYGOMJ-NEPJUHHUSA-N
XLogP2.79
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Phenylethyl)-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-oxazole
CID 134938644
2-Methyl-4,5-dihydro-1,3-oxazole;toluene
CID 54530071
2-Methyl-4,5-dihydro-1,3-oxazole;styrene
CID 174703455
(4S)-4-tert-butyl-2-(2-phenylethynyl)-4,5-dihydro-1,3-oxazole
CID 10977211
5-Methyl-2-(2-phenylethynyl)-4,5-dihydro-1,3-oxazole
CID 12590489
(4S)-4-(2-methylpropyl)-2-(2-phenylethynyl)-4,5-dihydro-1,3-oxazole
CID 101086799
4,4-dimethyl-2-(2-phenylethynyl)-5H-1,3-oxazole
CID 101501016
4,4-dimethyl-2-[2-(4-methylphenyl)ethynyl]-5H-1,3-oxazole
CID 101501017

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2-methyl-5-(2-phenylethynyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5R)-2-methyl-5-(2-phenylethynyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole (CID 134966853) is (4S,5R)-2-methyl-5-(2-phenylethynyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5R)-2-methyl-5-(2-phenylethynyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5R)-2-methyl-5-(2-phenylethynyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole is CC1=N[C@H](C(F)(F)F)[C@@H](C#Cc2ccccc2)O1.
What is the InChIKey of (4S,5R)-2-methyl-5-(2-phenylethynyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is NVZNDBOISYGOMJ-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H10F3NO/c1-9-17-12(13(14,15)16)11(18-9)8-7-10-5-3-2-4-6-10/h2-6,11-12H,1H3/t11-,12+/m1/s1.
What are the key properties of (4S,5R)-2-methyl-5-(2-phenylethynyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole?
(4S,5R)-2-methyl-5-(2-phenylethynyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 253.22 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-methyl-5-(2-phenylethynyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 134966853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).