2-methyl-3-[2-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-2-ium

C22H19F3N2O+2 — CID 170397593

IUPAC2-methyl-3-[2-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-2-ium
SMILESCc1c(-c2c3ccccc3o[n+]2C)cc(C(F)(F)F)cc1-[n+]1ccccc1C
InChIInChI=1S/C22H19F3N2O/c1-14-8-6-7-11-27(14)19-13-16(22(23,24)25)12-18(15(19)2)21-17-9-4-5-10-20(17)28-26(21)3/h4-13H,1-3H3/q+2
InChIKeyUFJHEVPVYUOIAT-UHFFFAOYSA-N
MW384.40 g/mol
LogP4.84
Rot. Bonds2

About 2-methyl-3-[2-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-2-ium

2-methyl-3-[2-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-2-ium (PubChem CID 170397593) has the molecular formula C22H19F3N2O+2 and a molecular weight of 384.40 g/mol. Its IUPAC name is 2-methyl-3-[2-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-2-ium.

Molecular Properties

Compound Name2-methyl-3-[2-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-2-ium
PubChem CID170397593
Molecular FormulaC22H19F3N2O+2
Molecular Weight384.40 g/mol
Exact Mass384.14
IUPAC Name2-methyl-3-[2-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-2-ium
SMILESCc1c(-c2c3ccccc3o[n+]2C)cc(C(F)(F)F)cc1-[n+]1ccccc1C
InChIInChI=1S/C22H19F3N2O/c1-14-8-6-7-11-27(14)19-13-16(22(23,24)25)12-18(15(19)2)21-17-9-4-5-10-20(17)28-26(21)3/h4-13H,1-3H3/q+2
InChIKeyUFJHEVPVYUOIAT-UHFFFAOYSA-N
XLogP4.84
TPSA20.90 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-2-ium?
The IUPAC name of 2-methyl-3-[2-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-2-ium (CID 170397593) is 2-methyl-3-[2-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-2-ium.
What is the SMILES notation for 2-methyl-3-[2-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-2-ium?
The canonical SMILES for 2-methyl-3-[2-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-2-ium is Cc1c(-c2c3ccccc3o[n+]2C)cc(C(F)(F)F)cc1-[n+]1ccccc1C.
What is the InChIKey of 2-methyl-3-[2-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-2-ium?
The InChIKey is UFJHEVPVYUOIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O/c1-14-8-6-7-11-27(14)19-13-16(22(23,24)25)12-18(15(19)2)21-17-9-4-5-10-20(17)28-26(21)3/h4-13H,1-3H3/q+2.
What are the key properties of 2-methyl-3-[2-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-2-ium?
2-methyl-3-[2-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-2-ium has a molecular weight of 384.40 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-2-ium is sourced from PubChem (CID 170397593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).