4-bromo-6-fluoro-2-(4-propoxyphenyl)benzotriazol-5-amine

C15H14BrFN4O — CID 91684213

IUPAC4-bromo-6-fluoro-2-(4-propoxyphenyl)benzotriazol-5-amine
SMILESCCCOc1ccc(-n2nc3cc(F)c(N)c(Br)c3n2)cc1
InChIInChI=1S/C15H14BrFN4O/c1-2-7-22-10-5-3-9(4-6-10)21-19-12-8-11(17)14(18)13(16)15(12)20-21/h3-6,8H,2,7,18H2,1H3
InChIKeyCOMDMGPYEHFWBE-UHFFFAOYSA-N
MW365.21 g/mol
LogP3.69
Rot. Bonds4

About 4-bromo-6-fluoro-2-(4-propoxyphenyl)benzotriazol-5-amine

4-bromo-6-fluoro-2-(4-propoxyphenyl)benzotriazol-5-amine (PubChem CID 91684213) has the molecular formula C15H14BrFN4O and a molecular weight of 365.21 g/mol. Its IUPAC name is 4-bromo-6-fluoro-2-(4-propoxyphenyl)benzotriazol-5-amine.

Molecular Properties

Compound Name4-bromo-6-fluoro-2-(4-propoxyphenyl)benzotriazol-5-amine
PubChem CID91684213
Molecular FormulaC15H14BrFN4O
Molecular Weight365.21 g/mol
Exact Mass364.03
IUPAC Name4-bromo-6-fluoro-2-(4-propoxyphenyl)benzotriazol-5-amine
SMILESCCCOc1ccc(-n2nc3cc(F)c(N)c(Br)c3n2)cc1
InChIInChI=1S/C15H14BrFN4O/c1-2-7-22-10-5-3-9(4-6-10)21-19-12-8-11(17)14(18)13(16)15(12)20-21/h3-6,8H,2,7,18H2,1H3
InChIKeyCOMDMGPYEHFWBE-UHFFFAOYSA-N
XLogP3.69
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.21
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-fluoro-2-(4-propoxyphenyl)benzotriazol-5-amine?
The IUPAC name of 4-bromo-6-fluoro-2-(4-propoxyphenyl)benzotriazol-5-amine (CID 91684213) is 4-bromo-6-fluoro-2-(4-propoxyphenyl)benzotriazol-5-amine.
What is the SMILES notation for 4-bromo-6-fluoro-2-(4-propoxyphenyl)benzotriazol-5-amine?
The canonical SMILES for 4-bromo-6-fluoro-2-(4-propoxyphenyl)benzotriazol-5-amine is CCCOc1ccc(-n2nc3cc(F)c(N)c(Br)c3n2)cc1.
What is the InChIKey of 4-bromo-6-fluoro-2-(4-propoxyphenyl)benzotriazol-5-amine?
The InChIKey is COMDMGPYEHFWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN4O/c1-2-7-22-10-5-3-9(4-6-10)21-19-12-8-11(17)14(18)13(16)15(12)20-21/h3-6,8H,2,7,18H2,1H3.
What are the key properties of 4-bromo-6-fluoro-2-(4-propoxyphenyl)benzotriazol-5-amine?
4-bromo-6-fluoro-2-(4-propoxyphenyl)benzotriazol-5-amine has a molecular weight of 365.21 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-fluoro-2-(4-propoxyphenyl)benzotriazol-5-amine is sourced from PubChem (CID 91684213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).