3,4-dimethyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenol

C15H12F3N3O — CID 58800182

IUPAC3,4-dimethyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenol
SMILESCc1ccc(O)c(-n2nc3ccc(C(F)(F)F)cc3n2)c1C
InChIInChI=1S/C15H12F3N3O/c1-8-3-6-13(22)14(9(8)2)21-19-11-5-4-10(15(16,17)18)7-12(11)20-21/h3-7,22H,1-2H3
InChIKeyVMSJWSUVAQMEBY-UHFFFAOYSA-N
MW307.28 g/mol
LogP3.76
Rot. Bonds1

About 3,4-dimethyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenol

3,4-dimethyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenol (PubChem CID 58800182) has the molecular formula C15H12F3N3O and a molecular weight of 307.28 g/mol. Its IUPAC name is 3,4-dimethyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenol.

Molecular Properties

Compound Name3,4-dimethyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenol
PubChem CID58800182
Molecular FormulaC15H12F3N3O
Molecular Weight307.28 g/mol
Exact Mass307.09
IUPAC Name3,4-dimethyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenol
SMILESCc1ccc(O)c(-n2nc3ccc(C(F)(F)F)cc3n2)c1C
InChIInChI=1S/C15H12F3N3O/c1-8-3-6-13(22)14(9(8)2)21-19-11-5-4-10(15(16,17)18)7-12(11)20-21/h3-7,22H,1-2H3
InChIKeyVMSJWSUVAQMEBY-UHFFFAOYSA-N
XLogP3.76
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenol?
The IUPAC name of 3,4-dimethyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenol (CID 58800182) is 3,4-dimethyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenol.
What is the SMILES notation for 3,4-dimethyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenol?
The canonical SMILES for 3,4-dimethyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenol is Cc1ccc(O)c(-n2nc3ccc(C(F)(F)F)cc3n2)c1C.
What is the InChIKey of 3,4-dimethyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenol?
The InChIKey is VMSJWSUVAQMEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O/c1-8-3-6-13(22)14(9(8)2)21-19-11-5-4-10(15(16,17)18)7-12(11)20-21/h3-7,22H,1-2H3.
What are the key properties of 3,4-dimethyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenol?
3,4-dimethyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenol has a molecular weight of 307.28 g/mol, XLogP of 3.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenol is sourced from PubChem (CID 58800182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).