6-fluoro-2-(3-prop-2-enoxyphenyl)benzotriazol-5-amine

C15H13FN4O — CID 91684241

IUPAC6-fluoro-2-(3-prop-2-enoxyphenyl)benzotriazol-5-amine
SMILESC=CCOc1cccc(-n2nc3cc(N)c(F)cc3n2)c1
InChIInChI=1S/C15H13FN4O/c1-2-6-21-11-5-3-4-10(7-11)20-18-14-8-12(16)13(17)9-15(14)19-20/h2-5,7-9H,1,6,17H2
InChIKeyLIAGQZKJNYAGQE-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.71
Rot. Bonds4

About 6-fluoro-2-(3-prop-2-enoxyphenyl)benzotriazol-5-amine

6-fluoro-2-(3-prop-2-enoxyphenyl)benzotriazol-5-amine (PubChem CID 91684241) has the molecular formula C15H13FN4O and a molecular weight of 284.29 g/mol. Its IUPAC name is 6-fluoro-2-(3-prop-2-enoxyphenyl)benzotriazol-5-amine.

Molecular Properties

Compound Name6-fluoro-2-(3-prop-2-enoxyphenyl)benzotriazol-5-amine
PubChem CID91684241
Molecular FormulaC15H13FN4O
Molecular Weight284.29 g/mol
Exact Mass284.11
IUPAC Name6-fluoro-2-(3-prop-2-enoxyphenyl)benzotriazol-5-amine
SMILESC=CCOc1cccc(-n2nc3cc(N)c(F)cc3n2)c1
InChIInChI=1S/C15H13FN4O/c1-2-6-21-11-5-3-4-10(7-11)20-18-14-8-12(16)13(17)9-15(14)19-20/h2-5,7-9H,1,6,17H2
InChIKeyLIAGQZKJNYAGQE-UHFFFAOYSA-N
XLogP2.71
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-(3-prop-2-enoxyphenyl)benzotriazol-5-amine?
The IUPAC name of 6-fluoro-2-(3-prop-2-enoxyphenyl)benzotriazol-5-amine (CID 91684241) is 6-fluoro-2-(3-prop-2-enoxyphenyl)benzotriazol-5-amine.
What is the SMILES notation for 6-fluoro-2-(3-prop-2-enoxyphenyl)benzotriazol-5-amine?
The canonical SMILES for 6-fluoro-2-(3-prop-2-enoxyphenyl)benzotriazol-5-amine is C=CCOc1cccc(-n2nc3cc(N)c(F)cc3n2)c1.
What is the InChIKey of 6-fluoro-2-(3-prop-2-enoxyphenyl)benzotriazol-5-amine?
The InChIKey is LIAGQZKJNYAGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O/c1-2-6-21-11-5-3-4-10(7-11)20-18-14-8-12(16)13(17)9-15(14)19-20/h2-5,7-9H,1,6,17H2.
What are the key properties of 6-fluoro-2-(3-prop-2-enoxyphenyl)benzotriazol-5-amine?
6-fluoro-2-(3-prop-2-enoxyphenyl)benzotriazol-5-amine has a molecular weight of 284.29 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-(3-prop-2-enoxyphenyl)benzotriazol-5-amine is sourced from PubChem (CID 91684241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).