4-ethyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;3-methyloxet-2-one

C19H16F3N3O3 — CID 18426413

IUPAC4-ethyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;3-methyloxet-2-one
SMILESCC1=COC1=O.CCc1ccc(O)c(-n2nc3ccc(C(F)(F)F)cc3n2)c1
InChIInChI=1S/C15H12F3N3O.C4H4O2/c1-2-9-3-6-14(22)13(7-9)21-19-11-5-4-10(15(16,17)18)8-12(11)20-21;1-3-2-6-4(3)5/h3-8,22H,2H2,1H3;2H,1H3
InChIKeyOKIRVJNADCHNDG-UHFFFAOYSA-N
MW391.35 g/mol
LogP4.15
Rot. Bonds2

About 4-ethyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;3-methyloxet-2-one

4-ethyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;3-methyloxet-2-one (PubChem CID 18426413) has the molecular formula C19H16F3N3O3 and a molecular weight of 391.35 g/mol. Its IUPAC name is 4-ethyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;3-methyloxet-2-one.

Molecular Properties

Compound Name4-ethyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;3-methyloxet-2-one
PubChem CID18426413
Molecular FormulaC19H16F3N3O3
Molecular Weight391.35 g/mol
Exact Mass391.11
IUPAC Name4-ethyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;3-methyloxet-2-one
SMILESCC1=COC1=O.CCc1ccc(O)c(-n2nc3ccc(C(F)(F)F)cc3n2)c1
InChIInChI=1S/C15H12F3N3O.C4H4O2/c1-2-9-3-6-14(22)13(7-9)21-19-11-5-4-10(15(16,17)18)8-12(11)20-21;1-3-2-6-4(3)5/h3-8,22H,2H2,1H3;2H,1H3
InChIKeyOKIRVJNADCHNDG-UHFFFAOYSA-N
XLogP4.15
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;3-methyloxet-2-one?
The IUPAC name of 4-ethyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;3-methyloxet-2-one (CID 18426413) is 4-ethyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;3-methyloxet-2-one.
What is the SMILES notation for 4-ethyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;3-methyloxet-2-one?
The canonical SMILES for 4-ethyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;3-methyloxet-2-one is CC1=COC1=O.CCc1ccc(O)c(-n2nc3ccc(C(F)(F)F)cc3n2)c1.
What is the InChIKey of 4-ethyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;3-methyloxet-2-one?
The InChIKey is OKIRVJNADCHNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O.C4H4O2/c1-2-9-3-6-14(22)13(7-9)21-19-11-5-4-10(15(16,17)18)8-12(11)20-21;1-3-2-6-4(3)5/h3-8,22H,2H2,1H3;2H,1H3.
What are the key properties of 4-ethyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;3-methyloxet-2-one?
4-ethyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;3-methyloxet-2-one has a molecular weight of 391.35 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;3-methyloxet-2-one is sourced from PubChem (CID 18426413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).