3,3-dimethyl-1-[(2S,4R)-4-phenyl-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]butan-1-one

C16H20F3NO2 — CID 102250939

IUPAC3,3-dimethyl-1-[(2S,4R)-4-phenyl-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1[C@H](C(F)(F)F)OC[C@H]1c1ccccc1
InChIInChI=1S/C16H20F3NO2/c1-15(2,3)9-13(21)20-12(11-7-5-4-6-8-11)10-22-14(20)16(17,18)19/h4-8,12,14H,9-10H2,1-3H3/t12-,14-/m0/s1
InChIKeyXDSQZQGQMAKYCT-JSGCOSHPSA-N
MW315.33 g/mol
LogP3.91
Rot. Bonds2

About 3,3-dimethyl-1-[(2S,4R)-4-phenyl-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]butan-1-one

3,3-dimethyl-1-[(2S,4R)-4-phenyl-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]butan-1-one (PubChem CID 102250939) has the molecular formula C16H20F3NO2 and a molecular weight of 315.33 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(2S,4R)-4-phenyl-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[(2S,4R)-4-phenyl-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]butan-1-one
PubChem CID102250939
Molecular FormulaC16H20F3NO2
Molecular Weight315.33 g/mol
Exact Mass315.14
IUPAC Name3,3-dimethyl-1-[(2S,4R)-4-phenyl-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1[C@H](C(F)(F)F)OC[C@H]1c1ccccc1
InChIInChI=1S/C16H20F3NO2/c1-15(2,3)9-13(21)20-12(11-7-5-4-6-8-11)10-22-14(20)16(17,18)19/h4-8,12,14H,9-10H2,1-3H3/t12-,14-/m0/s1
InChIKeyXDSQZQGQMAKYCT-JSGCOSHPSA-N
XLogP3.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(2S,4R)-4-phenyl-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[(2S,4R)-4-phenyl-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]butan-1-one (CID 102250939) is 3,3-dimethyl-1-[(2S,4R)-4-phenyl-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[(2S,4R)-4-phenyl-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[(2S,4R)-4-phenyl-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]butan-1-one is CC(C)(C)CC(=O)N1[C@H](C(F)(F)F)OC[C@H]1c1ccccc1.
What is the InChIKey of 3,3-dimethyl-1-[(2S,4R)-4-phenyl-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]butan-1-one?
The InChIKey is XDSQZQGQMAKYCT-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H20F3NO2/c1-15(2,3)9-13(21)20-12(11-7-5-4-6-8-11)10-22-14(20)16(17,18)19/h4-8,12,14H,9-10H2,1-3H3/t12-,14-/m0/s1.
What are the key properties of 3,3-dimethyl-1-[(2S,4R)-4-phenyl-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]butan-1-one?
3,3-dimethyl-1-[(2S,4R)-4-phenyl-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]butan-1-one has a molecular weight of 315.33 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(2S,4R)-4-phenyl-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]butan-1-one is sourced from PubChem (CID 102250939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).