2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-5-(trifluoromethyl)-3H-1,2-oxazole

C20H20F3NO2 — CID 134831432

IUPAC2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-5-(trifluoromethyl)-3H-1,2-oxazole
SMILESC[C@H](OCc1ccccc1)C1C=C(C(F)(F)F)ON1Cc1ccccc1
InChIInChI=1S/C20H20F3NO2/c1-15(25-14-17-10-6-3-7-11-17)18-12-19(20(21,22)23)26-24(18)13-16-8-4-2-5-9-16/h2-12,15,18H,13-14H2,1H3/t15-,18?/m0/s1
InChIKeyNPQARBPEHPSJFC-BUSXIPJBSA-N
MW363.38 g/mol
LogP4.85
Rot. Bonds6

About 2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-5-(trifluoromethyl)-3H-1,2-oxazole

2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-5-(trifluoromethyl)-3H-1,2-oxazole (PubChem CID 134831432) has the molecular formula C20H20F3NO2 and a molecular weight of 363.38 g/mol. Its IUPAC name is 2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-5-(trifluoromethyl)-3H-1,2-oxazole.

Molecular Properties

Compound Name2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-5-(trifluoromethyl)-3H-1,2-oxazole
PubChem CID134831432
Molecular FormulaC20H20F3NO2
Molecular Weight363.38 g/mol
Exact Mass363.14
IUPAC Name2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-5-(trifluoromethyl)-3H-1,2-oxazole
SMILESC[C@H](OCc1ccccc1)C1C=C(C(F)(F)F)ON1Cc1ccccc1
InChIInChI=1S/C20H20F3NO2/c1-15(25-14-17-10-6-3-7-11-17)18-12-19(20(21,22)23)26-24(18)13-16-8-4-2-5-9-16/h2-12,15,18H,13-14H2,1H3/t15-,18?/m0/s1
InChIKeyNPQARBPEHPSJFC-BUSXIPJBSA-N
XLogP4.85
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-Dimethyl-2,5-diphenyl-1,3-oxazolidine
CID 434347
3-(3,5-Bis-trifluoromethyl-benzyloxy)-1-methyl-2-phenyl-piperidine
CID 44276728
SK&F 39728-A
CID 38114
5-Methyl-5-oxo-1-phenyl-3,4,5,6-tetrahydro-1H-2,5lambda~5~-benzoxazocine
CID 10445791
Morpholine, 4-benzyl-2-(alpha,alpha,alpha-trifluoro-m-tolyl)-, hydrochloride
CID 213530
2,5-Diphenyl-3,4-dimethyloxazolidine
CID 73585
(4R,5S)-4-phenyl-5-phenylmethoxy-3-propan-2-yl-1,3-oxazinane
CID 44185938
4-[2-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]morpholine
CID 44211929
Oxazolidine, 2-(4-fluorophenyl)-3,4-dimethyl-5-phenyl-, (2R,4S,5S)-
CID 12192955
(2S,4S,5S)-2-(4-fluorophenyl)-3,4-dimethyl-5-phenyl-1,3-oxazolidine
CID 12192956
(4R)-2,4-diphenyl-2-(trifluoromethyl)-1,3-oxazolidine
CID 16083877
(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-prop-2-enylpiperidine
CID 42632467

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-5-(trifluoromethyl)-3H-1,2-oxazole?
The IUPAC name of 2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-5-(trifluoromethyl)-3H-1,2-oxazole (CID 134831432) is 2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-5-(trifluoromethyl)-3H-1,2-oxazole.
What is the SMILES notation for 2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-5-(trifluoromethyl)-3H-1,2-oxazole?
The canonical SMILES for 2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-5-(trifluoromethyl)-3H-1,2-oxazole is C[C@H](OCc1ccccc1)C1C=C(C(F)(F)F)ON1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-5-(trifluoromethyl)-3H-1,2-oxazole?
The InChIKey is NPQARBPEHPSJFC-BUSXIPJBSA-N. The full InChI is InChI=1S/C20H20F3NO2/c1-15(25-14-17-10-6-3-7-11-17)18-12-19(20(21,22)23)26-24(18)13-16-8-4-2-5-9-16/h2-12,15,18H,13-14H2,1H3/t15-,18?/m0/s1.
What are the key properties of 2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-5-(trifluoromethyl)-3H-1,2-oxazole?
2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-5-(trifluoromethyl)-3H-1,2-oxazole has a molecular weight of 363.38 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-5-(trifluoromethyl)-3H-1,2-oxazole is sourced from PubChem (CID 134831432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).