3,3,3-trifluoro-1-[(3S)-3-(4-fluorophenyl)-1,2-oxazolidin-2-yl]-2-methylpropan-1-one

C13H13F4NO2 — CID 129188698

IUPAC3,3,3-trifluoro-1-[(3S)-3-(4-fluorophenyl)-1,2-oxazolidin-2-yl]-2-methylpropan-1-one
SMILESCC(C(=O)N1OCC[C@H]1c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C13H13F4NO2/c1-8(13(15,16)17)12(19)18-11(6-7-20-18)9-2-4-10(14)5-3-9/h2-5,8,11H,6-7H2,1H3/t8?,11-/m0/s1
InChIKeyXVSIUPLBIQHFAT-LYNSQETBSA-N
MW291.24 g/mol
LogP3.23
Rot. Bonds2

About 3,3,3-trifluoro-1-[(3S)-3-(4-fluorophenyl)-1,2-oxazolidin-2-yl]-2-methylpropan-1-one

3,3,3-trifluoro-1-[(3S)-3-(4-fluorophenyl)-1,2-oxazolidin-2-yl]-2-methylpropan-1-one (PubChem CID 129188698) has the molecular formula C13H13F4NO2 and a molecular weight of 291.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[(3S)-3-(4-fluorophenyl)-1,2-oxazolidin-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[(3S)-3-(4-fluorophenyl)-1,2-oxazolidin-2-yl]-2-methylpropan-1-one
PubChem CID129188698
Molecular FormulaC13H13F4NO2
Molecular Weight291.24 g/mol
Exact Mass291.09
IUPAC Name3,3,3-trifluoro-1-[(3S)-3-(4-fluorophenyl)-1,2-oxazolidin-2-yl]-2-methylpropan-1-one
SMILESCC(C(=O)N1OCC[C@H]1c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C13H13F4NO2/c1-8(13(15,16)17)12(19)18-11(6-7-20-18)9-2-4-10(14)5-3-9/h2-5,8,11H,6-7H2,1H3/t8?,11-/m0/s1
InChIKeyXVSIUPLBIQHFAT-LYNSQETBSA-N
XLogP3.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.24
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[(3S)-3-(4-fluorophenyl)-1,2-oxazolidin-2-yl]-2-methylpropan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[(3S)-3-(4-fluorophenyl)-1,2-oxazolidin-2-yl]-2-methylpropan-1-one (CID 129188698) is 3,3,3-trifluoro-1-[(3S)-3-(4-fluorophenyl)-1,2-oxazolidin-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[(3S)-3-(4-fluorophenyl)-1,2-oxazolidin-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[(3S)-3-(4-fluorophenyl)-1,2-oxazolidin-2-yl]-2-methylpropan-1-one is CC(C(=O)N1OCC[C@H]1c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-1-[(3S)-3-(4-fluorophenyl)-1,2-oxazolidin-2-yl]-2-methylpropan-1-one?
The InChIKey is XVSIUPLBIQHFAT-LYNSQETBSA-N. The full InChI is InChI=1S/C13H13F4NO2/c1-8(13(15,16)17)12(19)18-11(6-7-20-18)9-2-4-10(14)5-3-9/h2-5,8,11H,6-7H2,1H3/t8?,11-/m0/s1.
What are the key properties of 3,3,3-trifluoro-1-[(3S)-3-(4-fluorophenyl)-1,2-oxazolidin-2-yl]-2-methylpropan-1-one?
3,3,3-trifluoro-1-[(3S)-3-(4-fluorophenyl)-1,2-oxazolidin-2-yl]-2-methylpropan-1-one has a molecular weight of 291.24 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[(3S)-3-(4-fluorophenyl)-1,2-oxazolidin-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 129188698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).