4-[(2S,5S)-5-[(4-nitrophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile

C19H13F6N3O4 — CID 126600267

IUPAC4-[(2S,5S)-5-[(4-nitrophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C[C@@H](COc3ccc([N+](=O)[O-])cc3)O[C@H]2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C19H13F6N3O4/c20-18(21,22)16-7-13(2-1-11(16)8-26)27-9-15(32-17(27)19(23,24)25)10-31-14-5-3-12(4-6-14)28(29)30/h1-7,15,17H,9-10H2/t15-,17-/m0/s1
InChIKeyYJNBVACVQFKVGK-RDJZCZTQSA-N
MW461.32 g/mol
LogP4.66
Rot. Bonds5

About 4-[(2S,5S)-5-[(4-nitrophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile

4-[(2S,5S)-5-[(4-nitrophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 126600267) has the molecular formula C19H13F6N3O4 and a molecular weight of 461.32 g/mol. Its IUPAC name is 4-[(2S,5S)-5-[(4-nitrophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2S,5S)-5-[(4-nitrophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID126600267
Molecular FormulaC19H13F6N3O4
Molecular Weight461.32 g/mol
Exact Mass461.08
IUPAC Name4-[(2S,5S)-5-[(4-nitrophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C[C@@H](COc3ccc([N+](=O)[O-])cc3)O[C@H]2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C19H13F6N3O4/c20-18(21,22)16-7-13(2-1-11(16)8-26)27-9-15(32-17(27)19(23,24)25)10-31-14-5-3-12(4-6-14)28(29)30/h1-7,15,17H,9-10H2/t15-,17-/m0/s1
InChIKeyYJNBVACVQFKVGK-RDJZCZTQSA-N
XLogP4.66
TPSA88.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.32
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5S)-5-[(4-nitrophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2S,5S)-5-[(4-nitrophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile (CID 126600267) is 4-[(2S,5S)-5-[(4-nitrophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2S,5S)-5-[(4-nitrophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2S,5S)-5-[(4-nitrophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2C[C@@H](COc3ccc([N+](=O)[O-])cc3)O[C@H]2C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[(2S,5S)-5-[(4-nitrophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is YJNBVACVQFKVGK-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H13F6N3O4/c20-18(21,22)16-7-13(2-1-11(16)8-26)27-9-15(32-17(27)19(23,24)25)10-31-14-5-3-12(4-6-14)28(29)30/h1-7,15,17H,9-10H2/t15-,17-/m0/s1.
What are the key properties of 4-[(2S,5S)-5-[(4-nitrophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
4-[(2S,5S)-5-[(4-nitrophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 461.32 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5S)-5-[(4-nitrophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 126600267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).