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

C19H11F9N2O2 — CID 126600254

IUPAC2-(trifluoromethyl)-4-[(2R,5S)-2-(trifluoromethyl)-5-[(2,4,5-trifluorophenoxy)methyl]-1,3-oxazolidin-3-yl]benzonitrile
SMILESN#Cc1ccc(N2C[C@@H](COc3cc(F)c(F)cc3F)O[C@@H]2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C19H11F9N2O2/c20-13-4-15(22)16(5-14(13)21)31-8-11-7-30(17(32-11)19(26,27)28)10-2-1-9(6-29)12(3-10)18(23,24)25/h1-5,11,17H,7-8H2/t11-,17+/m0/s1
InChIKeyLCQMRHIXOQABDO-APPDUMDISA-N
MW470.29 g/mol
LogP5.17
Rot. Bonds4

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

2-(trifluoromethyl)-4-[(2R,5S)-2-(trifluoromethyl)-5-[(2,4,5-trifluorophenoxy)methyl]-1,3-oxazolidin-3-yl]benzonitrile (PubChem CID 126600254) has the molecular formula C19H11F9N2O2 and a molecular weight of 470.29 g/mol. Its IUPAC name is 2-(trifluoromethyl)-4-[(2R,5S)-2-(trifluoromethyl)-5-[(2,4,5-trifluorophenoxy)methyl]-1,3-oxazolidin-3-yl]benzonitrile.

Molecular Properties

Compound Name2-(trifluoromethyl)-4-[(2R,5S)-2-(trifluoromethyl)-5-[(2,4,5-trifluorophenoxy)methyl]-1,3-oxazolidin-3-yl]benzonitrile
PubChem CID126600254
Molecular FormulaC19H11F9N2O2
Molecular Weight470.29 g/mol
Exact Mass470.07
IUPAC Name2-(trifluoromethyl)-4-[(2R,5S)-2-(trifluoromethyl)-5-[(2,4,5-trifluorophenoxy)methyl]-1,3-oxazolidin-3-yl]benzonitrile
SMILESN#Cc1ccc(N2C[C@@H](COc3cc(F)c(F)cc3F)O[C@@H]2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C19H11F9N2O2/c20-13-4-15(22)16(5-14(13)21)31-8-11-7-30(17(32-11)19(26,27)28)10-2-1-9(6-29)12(3-10)18(23,24)25/h1-5,11,17H,7-8H2/t11-,17+/m0/s1
InChIKeyLCQMRHIXOQABDO-APPDUMDISA-N
XLogP5.17
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.29
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-4-[(2R,5S)-2-(trifluoromethyl)-5-[(2,4,5-trifluorophenoxy)methyl]-1,3-oxazolidin-3-yl]benzonitrile?
The IUPAC name of 2-(trifluoromethyl)-4-[(2R,5S)-2-(trifluoromethyl)-5-[(2,4,5-trifluorophenoxy)methyl]-1,3-oxazolidin-3-yl]benzonitrile (CID 126600254) is 2-(trifluoromethyl)-4-[(2R,5S)-2-(trifluoromethyl)-5-[(2,4,5-trifluorophenoxy)methyl]-1,3-oxazolidin-3-yl]benzonitrile.
What is the SMILES notation for 2-(trifluoromethyl)-4-[(2R,5S)-2-(trifluoromethyl)-5-[(2,4,5-trifluorophenoxy)methyl]-1,3-oxazolidin-3-yl]benzonitrile?
The canonical SMILES for 2-(trifluoromethyl)-4-[(2R,5S)-2-(trifluoromethyl)-5-[(2,4,5-trifluorophenoxy)methyl]-1,3-oxazolidin-3-yl]benzonitrile is N#Cc1ccc(N2C[C@@H](COc3cc(F)c(F)cc3F)O[C@@H]2C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)-4-[(2R,5S)-2-(trifluoromethyl)-5-[(2,4,5-trifluorophenoxy)methyl]-1,3-oxazolidin-3-yl]benzonitrile?
The InChIKey is LCQMRHIXOQABDO-APPDUMDISA-N. The full InChI is InChI=1S/C19H11F9N2O2/c20-13-4-15(22)16(5-14(13)21)31-8-11-7-30(17(32-11)19(26,27)28)10-2-1-9(6-29)12(3-10)18(23,24)25/h1-5,11,17H,7-8H2/t11-,17+/m0/s1.
What are the key properties of 2-(trifluoromethyl)-4-[(2R,5S)-2-(trifluoromethyl)-5-[(2,4,5-trifluorophenoxy)methyl]-1,3-oxazolidin-3-yl]benzonitrile?
2-(trifluoromethyl)-4-[(2R,5S)-2-(trifluoromethyl)-5-[(2,4,5-trifluorophenoxy)methyl]-1,3-oxazolidin-3-yl]benzonitrile has a molecular weight of 470.29 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-4-[(2R,5S)-2-(trifluoromethyl)-5-[(2,4,5-trifluorophenoxy)methyl]-1,3-oxazolidin-3-yl]benzonitrile is sourced from PubChem (CID 126600254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).