2-benzyl-2-ethyl-5-[4-(trifluoromethyl)phenyl]-5H-1,2-oxazol-2-ium

C19H19F3NO+ — CID 91803407

IUPAC2-benzyl-2-ethyl-5-[4-(trifluoromethyl)phenyl]-5H-1,2-oxazol-2-ium
SMILESCC[N+]1(Cc2ccccc2)C=CC(c2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C19H19F3NO/c1-2-23(14-15-6-4-3-5-7-15)13-12-18(24-23)16-8-10-17(11-9-16)19(20,21)22/h3-13,18H,2,14H2,1H3/q+1
InChIKeyAMGWSGRJIVBMCV-UHFFFAOYSA-N
MW334.36 g/mol
LogP5.24
Rot. Bonds4

About 2-benzyl-2-ethyl-5-[4-(trifluoromethyl)phenyl]-5H-1,2-oxazol-2-ium

2-benzyl-2-ethyl-5-[4-(trifluoromethyl)phenyl]-5H-1,2-oxazol-2-ium (PubChem CID 91803407) has the molecular formula C19H19F3NO+ and a molecular weight of 334.36 g/mol. Its IUPAC name is 2-benzyl-2-ethyl-5-[4-(trifluoromethyl)phenyl]-5H-1,2-oxazol-2-ium.

Molecular Properties

Compound Name2-benzyl-2-ethyl-5-[4-(trifluoromethyl)phenyl]-5H-1,2-oxazol-2-ium
PubChem CID91803407
Molecular FormulaC19H19F3NO+
Molecular Weight334.36 g/mol
Exact Mass334.14
IUPAC Name2-benzyl-2-ethyl-5-[4-(trifluoromethyl)phenyl]-5H-1,2-oxazol-2-ium
SMILESCC[N+]1(Cc2ccccc2)C=CC(c2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C19H19F3NO/c1-2-23(14-15-6-4-3-5-7-15)13-12-18(24-23)16-8-10-17(11-9-16)19(20,21)22/h3-13,18H,2,14H2,1H3/q+1
InChIKeyAMGWSGRJIVBMCV-UHFFFAOYSA-N
XLogP5.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.36
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-ethyl-5-[4-(trifluoromethyl)phenyl]-5H-1,2-oxazol-2-ium?
The IUPAC name of 2-benzyl-2-ethyl-5-[4-(trifluoromethyl)phenyl]-5H-1,2-oxazol-2-ium (CID 91803407) is 2-benzyl-2-ethyl-5-[4-(trifluoromethyl)phenyl]-5H-1,2-oxazol-2-ium.
What is the SMILES notation for 2-benzyl-2-ethyl-5-[4-(trifluoromethyl)phenyl]-5H-1,2-oxazol-2-ium?
The canonical SMILES for 2-benzyl-2-ethyl-5-[4-(trifluoromethyl)phenyl]-5H-1,2-oxazol-2-ium is CC[N+]1(Cc2ccccc2)C=CC(c2ccc(C(F)(F)F)cc2)O1.
What is the InChIKey of 2-benzyl-2-ethyl-5-[4-(trifluoromethyl)phenyl]-5H-1,2-oxazol-2-ium?
The InChIKey is AMGWSGRJIVBMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3NO/c1-2-23(14-15-6-4-3-5-7-15)13-12-18(24-23)16-8-10-17(11-9-16)19(20,21)22/h3-13,18H,2,14H2,1H3/q+1.
What are the key properties of 2-benzyl-2-ethyl-5-[4-(trifluoromethyl)phenyl]-5H-1,2-oxazol-2-ium?
2-benzyl-2-ethyl-5-[4-(trifluoromethyl)phenyl]-5H-1,2-oxazol-2-ium has a molecular weight of 334.36 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-ethyl-5-[4-(trifluoromethyl)phenyl]-5H-1,2-oxazol-2-ium is sourced from PubChem (CID 91803407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).