4-[1-oxido-6-(trifluoromethyl)benzotriazol-1-ium-2-yl]phenol

C13H8F3N3O2 — CID 127035089

IUPAC4-[1-oxido-6-(trifluoromethyl)benzotriazol-1-ium-2-yl]phenol
SMILES[O-][n+]1c2cc(C(F)(F)F)ccc2nn1-c1ccc(O)cc1
InChIInChI=1S/C13H8F3N3O2/c14-13(15,16)8-1-6-11-12(7-8)19(21)18(17-11)9-2-4-10(20)5-3-9/h1-7,20H
InChIKeySWARWGABPWOPJB-UHFFFAOYSA-N
MW295.22 g/mol
LogP2.38
Rot. Bonds1

About 4-[1-oxido-6-(trifluoromethyl)benzotriazol-1-ium-2-yl]phenol

4-[1-oxido-6-(trifluoromethyl)benzotriazol-1-ium-2-yl]phenol (PubChem CID 127035089) has the molecular formula C13H8F3N3O2 and a molecular weight of 295.22 g/mol. Its IUPAC name is 4-[1-oxido-6-(trifluoromethyl)benzotriazol-1-ium-2-yl]phenol.

Molecular Properties

Compound Name4-[1-oxido-6-(trifluoromethyl)benzotriazol-1-ium-2-yl]phenol
PubChem CID127035089
Molecular FormulaC13H8F3N3O2
Molecular Weight295.22 g/mol
Exact Mass295.06
IUPAC Name4-[1-oxido-6-(trifluoromethyl)benzotriazol-1-ium-2-yl]phenol
SMILES[O-][n+]1c2cc(C(F)(F)F)ccc2nn1-c1ccc(O)cc1
InChIInChI=1S/C13H8F3N3O2/c14-13(15,16)8-1-6-11-12(7-8)19(21)18(17-11)9-2-4-10(20)5-3-9/h1-7,20H
InChIKeySWARWGABPWOPJB-UHFFFAOYSA-N
XLogP2.38
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Drometrizole
CID 17113
4-(Benzotriazol-2-yl)phenol
CID 1237088
4-[5-(Trifluoromethyl)benzotriazol-2-yl]phenol
CID 127035087
2-(4-hydroxyphenyl)-2h-benzotriazole N-oxide
CID 14360836
2-(2H-Benzotriazol-2-yl)-5-methylphenol
CID 614392
2-(4-Methoxyphenyl)-5-(trifluoromethyl)benzotriazole
CID 127035090
4-[(E)-2-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethenyl]phenol
CID 135993368
4-[(E)-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylidenehydrazinylidene]methyl]phenol
CID 136099764
2(2-hydroxy-5-vinylphenyl)2H-benzotriazole
CID 14418980
2-(2'-Hydroxy-5'-ethylphenyl)benzotriazole
CID 15399049
2(3-Ethyl-4-hydroxyphenyl)2h-benzotriazole
CID 102011482
4-(5-Methylbenzotriazol-2-yl)phenol
CID 267170

Frequently Asked Questions

What is the IUPAC name of 4-[1-oxido-6-(trifluoromethyl)benzotriazol-1-ium-2-yl]phenol?
The IUPAC name of 4-[1-oxido-6-(trifluoromethyl)benzotriazol-1-ium-2-yl]phenol (CID 127035089) is 4-[1-oxido-6-(trifluoromethyl)benzotriazol-1-ium-2-yl]phenol.
What is the SMILES notation for 4-[1-oxido-6-(trifluoromethyl)benzotriazol-1-ium-2-yl]phenol?
The canonical SMILES for 4-[1-oxido-6-(trifluoromethyl)benzotriazol-1-ium-2-yl]phenol is [O-][n+]1c2cc(C(F)(F)F)ccc2nn1-c1ccc(O)cc1.
What is the InChIKey of 4-[1-oxido-6-(trifluoromethyl)benzotriazol-1-ium-2-yl]phenol?
The InChIKey is SWARWGABPWOPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O2/c14-13(15,16)8-1-6-11-12(7-8)19(21)18(17-11)9-2-4-10(20)5-3-9/h1-7,20H.
What are the key properties of 4-[1-oxido-6-(trifluoromethyl)benzotriazol-1-ium-2-yl]phenol?
4-[1-oxido-6-(trifluoromethyl)benzotriazol-1-ium-2-yl]phenol has a molecular weight of 295.22 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-oxido-6-(trifluoromethyl)benzotriazol-1-ium-2-yl]phenol is sourced from PubChem (CID 127035089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).