4-[5-(trifluoromethyl)benzotriazol-2-yl]phenol

C13H8F3N3O — CID 127035087

IUPAC4-[5-(trifluoromethyl)benzotriazol-2-yl]phenol
SMILESOc1ccc(-n2nc3ccc(C(F)(F)F)cc3n2)cc1
InChIInChI=1S/C13H8F3N3O/c14-13(15,16)8-1-6-11-12(7-8)18-19(17-11)9-2-4-10(20)5-3-9/h1-7,20H
InChIKeyHGFJFPIMVFEFDF-UHFFFAOYSA-N
MW279.22 g/mol
LogP3.14
Rot. Bonds1

About 4-[5-(trifluoromethyl)benzotriazol-2-yl]phenol

4-[5-(trifluoromethyl)benzotriazol-2-yl]phenol (PubChem CID 127035087) has the molecular formula C13H8F3N3O and a molecular weight of 279.22 g/mol. Its IUPAC name is 4-[5-(trifluoromethyl)benzotriazol-2-yl]phenol.

Molecular Properties

Compound Name4-[5-(trifluoromethyl)benzotriazol-2-yl]phenol
PubChem CID127035087
Molecular FormulaC13H8F3N3O
Molecular Weight279.22 g/mol
Exact Mass279.06
IUPAC Name4-[5-(trifluoromethyl)benzotriazol-2-yl]phenol
SMILESOc1ccc(-n2nc3ccc(C(F)(F)F)cc3n2)cc1
InChIInChI=1S/C13H8F3N3O/c14-13(15,16)8-1-6-11-12(7-8)18-19(17-11)9-2-4-10(20)5-3-9/h1-7,20H
InChIKeyHGFJFPIMVFEFDF-UHFFFAOYSA-N
XLogP3.14
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(trifluoromethyl)benzotriazol-2-yl]phenol?
The IUPAC name of 4-[5-(trifluoromethyl)benzotriazol-2-yl]phenol (CID 127035087) is 4-[5-(trifluoromethyl)benzotriazol-2-yl]phenol.
What is the SMILES notation for 4-[5-(trifluoromethyl)benzotriazol-2-yl]phenol?
The canonical SMILES for 4-[5-(trifluoromethyl)benzotriazol-2-yl]phenol is Oc1ccc(-n2nc3ccc(C(F)(F)F)cc3n2)cc1.
What is the InChIKey of 4-[5-(trifluoromethyl)benzotriazol-2-yl]phenol?
The InChIKey is HGFJFPIMVFEFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O/c14-13(15,16)8-1-6-11-12(7-8)18-19(17-11)9-2-4-10(20)5-3-9/h1-7,20H.
What are the key properties of 4-[5-(trifluoromethyl)benzotriazol-2-yl]phenol?
4-[5-(trifluoromethyl)benzotriazol-2-yl]phenol has a molecular weight of 279.22 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(trifluoromethyl)benzotriazol-2-yl]phenol is sourced from PubChem (CID 127035087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).