(4S)-4-benzyl-2-[4-(trifluoromethyl)phenyl]-4H-1,3-oxazol-5-one

C17H12F3NO2 — CID 57343105

IUPAC(4S)-4-benzyl-2-[4-(trifluoromethyl)phenyl]-4H-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(C(F)(F)F)cc2)=N[C@H]1Cc1ccccc1
InChIInChI=1S/C17H12F3NO2/c18-17(19,20)13-8-6-12(7-9-13)15-21-14(16(22)23-15)10-11-4-2-1-3-5-11/h1-9,14H,10H2/t14-/m0/s1
InChIKeyKDBUKMGHSWHHEL-AWEZNQCLSA-N
MW319.28 g/mol
LogP3.62
Rot. Bonds3

About (4S)-4-benzyl-2-[4-(trifluoromethyl)phenyl]-4H-1,3-oxazol-5-one

(4S)-4-benzyl-2-[4-(trifluoromethyl)phenyl]-4H-1,3-oxazol-5-one (PubChem CID 57343105) has the molecular formula C17H12F3NO2 and a molecular weight of 319.28 g/mol. Its IUPAC name is (4S)-4-benzyl-2-[4-(trifluoromethyl)phenyl]-4H-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4S)-4-benzyl-2-[4-(trifluoromethyl)phenyl]-4H-1,3-oxazol-5-one
PubChem CID57343105
Molecular FormulaC17H12F3NO2
Molecular Weight319.28 g/mol
Exact Mass319.08
IUPAC Name(4S)-4-benzyl-2-[4-(trifluoromethyl)phenyl]-4H-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(C(F)(F)F)cc2)=N[C@H]1Cc1ccccc1
InChIInChI=1S/C17H12F3NO2/c18-17(19,20)13-8-6-12(7-9-13)15-21-14(16(22)23-15)10-11-4-2-1-3-5-11/h1-9,14H,10H2/t14-/m0/s1
InChIKeyKDBUKMGHSWHHEL-AWEZNQCLSA-N
XLogP3.62
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-Diphenyl-1,3-oxazol-5(4h)-one
CID 223025
(1R,3R)-1,5-Diphenyl-6-oxa-4-aza-spiro[2.4]hept-4-en-7-one
CID 12331930
4-Benzyl-2-phenyl-2-oxazolin-5-one
CID 2756650
(4S)-4-benzyl-2-[4-(2,2-dimethylpropanoyl)phenyl]-4H-1,3-oxazol-5-one
CID 10688212
1-(4-Methylphenyl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
CID 467563
(4S)-4-benzyl-2-phenyl-4H-1,3-oxazol-5-one
CID 7016908
4-Benzyl-4-methyl-2-phenyl-1,3-oxazol-5-one
CID 54091008
Methyl 2-phenyl-2-[[4-(trifluoromethyl)phenyl]methylideneamino]acetate
CID 13215479
2-(2,4-difluorophenyl)-4-(2-methylpropyl)-4H-1,3-oxazol-5-one
CID 53392109
(4R)-4-[(4-fluorophenyl)methyl]-4-methyl-2-phenyl-1,3-oxazol-5-one
CID 57407427
(4S)-4-methyl-2-phenyl-4-[(1R)-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]-1,3-oxazol-5-one
CID 101537590
(4S)-4-[(1R)-1-(4-fluorophenyl)prop-2-enyl]-4-methyl-2-phenyl-1,3-oxazol-5-one
CID 102582088

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-2-[4-(trifluoromethyl)phenyl]-4H-1,3-oxazol-5-one?
The IUPAC name of (4S)-4-benzyl-2-[4-(trifluoromethyl)phenyl]-4H-1,3-oxazol-5-one (CID 57343105) is (4S)-4-benzyl-2-[4-(trifluoromethyl)phenyl]-4H-1,3-oxazol-5-one.
What is the SMILES notation for (4S)-4-benzyl-2-[4-(trifluoromethyl)phenyl]-4H-1,3-oxazol-5-one?
The canonical SMILES for (4S)-4-benzyl-2-[4-(trifluoromethyl)phenyl]-4H-1,3-oxazol-5-one is O=C1OC(c2ccc(C(F)(F)F)cc2)=N[C@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-2-[4-(trifluoromethyl)phenyl]-4H-1,3-oxazol-5-one?
The InChIKey is KDBUKMGHSWHHEL-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H12F3NO2/c18-17(19,20)13-8-6-12(7-9-13)15-21-14(16(22)23-15)10-11-4-2-1-3-5-11/h1-9,14H,10H2/t14-/m0/s1.
What are the key properties of (4S)-4-benzyl-2-[4-(trifluoromethyl)phenyl]-4H-1,3-oxazol-5-one?
(4S)-4-benzyl-2-[4-(trifluoromethyl)phenyl]-4H-1,3-oxazol-5-one has a molecular weight of 319.28 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-2-[4-(trifluoromethyl)phenyl]-4H-1,3-oxazol-5-one is sourced from PubChem (CID 57343105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).