2-(3-chloro-1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)-1,3-benzoxazole

C13H6ClF3N2O2 — CID 66880801

IUPAC2-(3-chloro-1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILES[O-][n+]1ccc(-c2nc3cc(C(F)(F)F)ccc3o2)c(Cl)c1
InChIInChI=1S/C13H6ClF3N2O2/c14-9-6-19(20)4-3-8(9)12-18-10-5-7(13(15,16)17)1-2-11(10)21-12/h1-6H
InChIKeyBZPBZCHWZZBWFP-UHFFFAOYSA-N
MW314.65 g/mol
LogP3.80
Rot. Bonds1

About 2-(3-chloro-1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)-1,3-benzoxazole

2-(3-chloro-1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 66880801) has the molecular formula C13H6ClF3N2O2 and a molecular weight of 314.65 g/mol. Its IUPAC name is 2-(3-chloro-1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-chloro-1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)-1,3-benzoxazole
PubChem CID66880801
Molecular FormulaC13H6ClF3N2O2
Molecular Weight314.65 g/mol
Exact Mass314.01
IUPAC Name2-(3-chloro-1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILES[O-][n+]1ccc(-c2nc3cc(C(F)(F)F)ccc3o2)c(Cl)c1
InChIInChI=1S/C13H6ClF3N2O2/c14-9-6-19(20)4-3-8(9)12-18-10-5-7(13(15,16)17)1-2-11(10)21-12/h1-6H
InChIKeyBZPBZCHWZZBWFP-UHFFFAOYSA-N
XLogP3.80
TPSA52.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.65
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluoro-1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 66879738
2-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 51030999
2-(3-bromo-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 66880917
2-(3-ethyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 66880572
2-(2-ethylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 118128168
5-tert-butyl-2-(2,5-difluorophenyl)-1,3-benzoxazole
CID 46089031
2-(3-methoxy-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 52919792
2-(3-methylsulfinyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 66879671
2-(4-ethylsulfinylphenyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 118035627
2-propyl-5-(trifluoromethyl)-1,3-benzoxazole
CID 82231280
5-tert-butyl-2-(2,4-difluorophenyl)-1,3-benzoxazole
CID 46089030
5-(trifluoromethyl)-2-[3-(1,1,1-trifluoropropan-2-yloxy)-4-pyridinyl]-1,3-benzoxazole
CID 87188578

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 2-(3-chloro-1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)-1,3-benzoxazole (CID 66880801) is 2-(3-chloro-1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3-chloro-1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 2-(3-chloro-1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)-1,3-benzoxazole is [O-][n+]1ccc(-c2nc3cc(C(F)(F)F)ccc3o2)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is BZPBZCHWZZBWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF3N2O2/c14-9-6-19(20)4-3-8(9)12-18-10-5-7(13(15,16)17)1-2-11(10)21-12/h1-6H.
What are the key properties of 2-(3-chloro-1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)-1,3-benzoxazole?
2-(3-chloro-1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 314.65 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 66880801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).