(4R,5S)-3-benzyl-4-methyl-5-(trifluoromethyl)-1,3-oxazolidin-2-one

C12H12F3NO2 — CID 100998257

IUPAC(4R,5S)-3-benzyl-4-methyl-5-(trifluoromethyl)-1,3-oxazolidin-2-one
SMILESC[C@@H]1[C@@H](C(F)(F)F)OC(=O)N1Cc1ccccc1
InChIInChI=1S/C12H12F3NO2/c1-8-10(12(13,14)15)18-11(17)16(8)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-,10+/m1/s1
InChIKeyFQOYGHBPULWCNK-SCZZXKLOSA-N
MW259.23 g/mol
LogP2.96
Rot. Bonds2

About (4R,5S)-3-benzyl-4-methyl-5-(trifluoromethyl)-1,3-oxazolidin-2-one

(4R,5S)-3-benzyl-4-methyl-5-(trifluoromethyl)-1,3-oxazolidin-2-one (PubChem CID 100998257) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is (4R,5S)-3-benzyl-4-methyl-5-(trifluoromethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-3-benzyl-4-methyl-5-(trifluoromethyl)-1,3-oxazolidin-2-one
PubChem CID100998257
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name(4R,5S)-3-benzyl-4-methyl-5-(trifluoromethyl)-1,3-oxazolidin-2-one
SMILESC[C@@H]1[C@@H](C(F)(F)F)OC(=O)N1Cc1ccccc1
InChIInChI=1S/C12H12F3NO2/c1-8-10(12(13,14)15)18-11(17)16(8)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-,10+/m1/s1
InChIKeyFQOYGHBPULWCNK-SCZZXKLOSA-N
XLogP2.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Encyprate
CID 17298
4-Hydroxy-4,5,5-trimethyl-3-(1-phenylethyl)-1,3-oxazolidin-2-one
CID 3438279
3-Benzyl-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 2793798
2,4-Oxazolidinedione, 3-benzyl-
CID 230350
(R)-3-((4''-fluorobiphenyl-4-yl)methyl)-5-methyloxazolidin-2-one
CID 25173697
(R)-3-(biphenyl-4-ylmethyl)-5-methyloxazolidin-2-one
CID 25173776
(R)-3-((2''-fluorobiphenyl-4-yl)methyl)-5-methyloxazolidin-2-one
CID 44591713
(R)-3-((3''-fluorobiphenyl-4-yl)methyl)-5-methyloxazolidin-2-one
CID 44591714
(5R)-3-[[4-(2,4-difluorophenyl)phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one
CID 44591773
US10030020, Example 63
CID 132114831
ethyl N-benzyl-N-(trifluoromethyl)carbamate
CID 162659460
3-Benzyl-5,5-dimethyl-4-methylidene-1,3-oxazolidin-2-one
CID 689214

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-benzyl-4-methyl-5-(trifluoromethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-3-benzyl-4-methyl-5-(trifluoromethyl)-1,3-oxazolidin-2-one (CID 100998257) is (4R,5S)-3-benzyl-4-methyl-5-(trifluoromethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-3-benzyl-4-methyl-5-(trifluoromethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-3-benzyl-4-methyl-5-(trifluoromethyl)-1,3-oxazolidin-2-one is C[C@@H]1[C@@H](C(F)(F)F)OC(=O)N1Cc1ccccc1.
What is the InChIKey of (4R,5S)-3-benzyl-4-methyl-5-(trifluoromethyl)-1,3-oxazolidin-2-one?
The InChIKey is FQOYGHBPULWCNK-SCZZXKLOSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-8-10(12(13,14)15)18-11(17)16(8)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-,10+/m1/s1.
What are the key properties of (4R,5S)-3-benzyl-4-methyl-5-(trifluoromethyl)-1,3-oxazolidin-2-one?
(4R,5S)-3-benzyl-4-methyl-5-(trifluoromethyl)-1,3-oxazolidin-2-one has a molecular weight of 259.23 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-benzyl-4-methyl-5-(trifluoromethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 100998257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).