4-prop-2-ynoxy-1-[4-(trifluoromethyl)phenyl]benzotriazole

C16H10F3N3O — CID 166442568

IUPAC4-prop-2-ynoxy-1-[4-(trifluoromethyl)phenyl]benzotriazole
SMILESC#CCOc1cccc2c1nnn2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H10F3N3O/c1-2-10-23-14-5-3-4-13-15(14)20-21-22(13)12-8-6-11(7-9-12)16(17,18)19/h1,3-9H,10H2
InChIKeyAZSFMRBIOAHVOV-UHFFFAOYSA-N
MW317.27 g/mol
LogP3.45
Rot. Bonds3

About 4-prop-2-ynoxy-1-[4-(trifluoromethyl)phenyl]benzotriazole

4-prop-2-ynoxy-1-[4-(trifluoromethyl)phenyl]benzotriazole (PubChem CID 166442568) has the molecular formula C16H10F3N3O and a molecular weight of 317.27 g/mol. Its IUPAC name is 4-prop-2-ynoxy-1-[4-(trifluoromethyl)phenyl]benzotriazole.

Molecular Properties

Compound Name4-prop-2-ynoxy-1-[4-(trifluoromethyl)phenyl]benzotriazole
PubChem CID166442568
Molecular FormulaC16H10F3N3O
Molecular Weight317.27 g/mol
Exact Mass317.08
IUPAC Name4-prop-2-ynoxy-1-[4-(trifluoromethyl)phenyl]benzotriazole
SMILESC#CCOc1cccc2c1nnn2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H10F3N3O/c1-2-10-23-14-5-3-4-13-15(14)20-21-22(13)12-8-6-11(7-9-12)16(17,18)19/h1,3-9H,10H2
InChIKeyAZSFMRBIOAHVOV-UHFFFAOYSA-N
XLogP3.45
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-prop-2-ynoxy-1-[4-(trifluoromethyl)phenyl]benzotriazole?
The IUPAC name of 4-prop-2-ynoxy-1-[4-(trifluoromethyl)phenyl]benzotriazole (CID 166442568) is 4-prop-2-ynoxy-1-[4-(trifluoromethyl)phenyl]benzotriazole.
What is the SMILES notation for 4-prop-2-ynoxy-1-[4-(trifluoromethyl)phenyl]benzotriazole?
The canonical SMILES for 4-prop-2-ynoxy-1-[4-(trifluoromethyl)phenyl]benzotriazole is C#CCOc1cccc2c1nnn2-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-prop-2-ynoxy-1-[4-(trifluoromethyl)phenyl]benzotriazole?
The InChIKey is AZSFMRBIOAHVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O/c1-2-10-23-14-5-3-4-13-15(14)20-21-22(13)12-8-6-11(7-9-12)16(17,18)19/h1,3-9H,10H2.
What are the key properties of 4-prop-2-ynoxy-1-[4-(trifluoromethyl)phenyl]benzotriazole?
4-prop-2-ynoxy-1-[4-(trifluoromethyl)phenyl]benzotriazole has a molecular weight of 317.27 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-ynoxy-1-[4-(trifluoromethyl)phenyl]benzotriazole is sourced from PubChem (CID 166442568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).