1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]benzotriazole

C22H18F3N3O — CID 53319206

IUPAC1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]benzotriazole
SMILESFC(F)(F)c1ccc(OC(CCn2nnc3ccccc32)c2ccccc2)cc1
InChIInChI=1S/C22H18F3N3O/c23-22(24,25)17-10-12-18(13-11-17)29-21(16-6-2-1-3-7-16)14-15-28-20-9-5-4-8-19(20)26-27-28/h1-13,21H,14-15H2
InChIKeyWRKQRHJYCSFFSF-UHFFFAOYSA-N
MW397.40 g/mol
LogP5.66
Rot. Bonds6

About 1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]benzotriazole

1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]benzotriazole (PubChem CID 53319206) has the molecular formula C22H18F3N3O and a molecular weight of 397.40 g/mol. Its IUPAC name is 1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]benzotriazole.

Molecular Properties

Compound Name1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]benzotriazole
PubChem CID53319206
Molecular FormulaC22H18F3N3O
Molecular Weight397.40 g/mol
Exact Mass397.14
IUPAC Name1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]benzotriazole
SMILESFC(F)(F)c1ccc(OC(CCn2nnc3ccccc32)c2ccccc2)cc1
InChIInChI=1S/C22H18F3N3O/c23-22(24,25)17-10-12-18(13-11-17)29-21(16-6-2-1-3-7-16)14-15-28-20-9-5-4-8-19(20)26-27-28/h1-13,21H,14-15H2
InChIKeyWRKQRHJYCSFFSF-UHFFFAOYSA-N
XLogP5.66
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.40
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]benzotriazole?
The IUPAC name of 1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]benzotriazole (CID 53319206) is 1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]benzotriazole.
What is the SMILES notation for 1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]benzotriazole?
The canonical SMILES for 1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]benzotriazole is FC(F)(F)c1ccc(OC(CCn2nnc3ccccc32)c2ccccc2)cc1.
What is the InChIKey of 1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]benzotriazole?
The InChIKey is WRKQRHJYCSFFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O/c23-22(24,25)17-10-12-18(13-11-17)29-21(16-6-2-1-3-7-16)14-15-28-20-9-5-4-8-19(20)26-27-28/h1-13,21H,14-15H2.
What are the key properties of 1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]benzotriazole?
1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]benzotriazole has a molecular weight of 397.40 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]benzotriazole is sourced from PubChem (CID 53319206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).