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

C15H15FN4O — CID 91684214

IUPAC6-fluoro-2-(4-propoxyphenyl)benzotriazol-5-amine
SMILESCCCOc1ccc(-n2nc3cc(N)c(F)cc3n2)cc1
InChIInChI=1S/C15H15FN4O/c1-2-7-21-11-5-3-10(4-6-11)20-18-14-8-12(16)13(17)9-15(14)19-20/h3-6,8-9H,2,7,17H2,1H3
InChIKeyLEZLCMCKRQOZFH-UHFFFAOYSA-N
MW286.31 g/mol
LogP2.93
Rot. Bonds4

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

6-fluoro-2-(4-propoxyphenyl)benzotriazol-5-amine (PubChem CID 91684214) has the molecular formula C15H15FN4O and a molecular weight of 286.31 g/mol. Its IUPAC name is 6-fluoro-2-(4-propoxyphenyl)benzotriazol-5-amine.

Molecular Properties

Compound Name6-fluoro-2-(4-propoxyphenyl)benzotriazol-5-amine
PubChem CID91684214
Molecular FormulaC15H15FN4O
Molecular Weight286.31 g/mol
Exact Mass286.12
IUPAC Name6-fluoro-2-(4-propoxyphenyl)benzotriazol-5-amine
SMILESCCCOc1ccc(-n2nc3cc(N)c(F)cc3n2)cc1
InChIInChI=1S/C15H15FN4O/c1-2-7-21-11-5-3-10(4-6-11)20-18-14-8-12(16)13(17)9-15(14)19-20/h3-6,8-9H,2,7,17H2,1H3
InChIKeyLEZLCMCKRQOZFH-UHFFFAOYSA-N
XLogP2.93
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.93
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 6-fluoro-2-(4-propoxyphenyl)benzotriazol-5-amine?
The IUPAC name of 6-fluoro-2-(4-propoxyphenyl)benzotriazol-5-amine (CID 91684214) is 6-fluoro-2-(4-propoxyphenyl)benzotriazol-5-amine.
What is the SMILES notation for 6-fluoro-2-(4-propoxyphenyl)benzotriazol-5-amine?
The canonical SMILES for 6-fluoro-2-(4-propoxyphenyl)benzotriazol-5-amine is CCCOc1ccc(-n2nc3cc(N)c(F)cc3n2)cc1.
What is the InChIKey of 6-fluoro-2-(4-propoxyphenyl)benzotriazol-5-amine?
The InChIKey is LEZLCMCKRQOZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O/c1-2-7-21-11-5-3-10(4-6-11)20-18-14-8-12(16)13(17)9-15(14)19-20/h3-6,8-9H,2,7,17H2,1H3.
What are the key properties of 6-fluoro-2-(4-propoxyphenyl)benzotriazol-5-amine?
6-fluoro-2-(4-propoxyphenyl)benzotriazol-5-amine has a molecular weight of 286.31 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-(4-propoxyphenyl)benzotriazol-5-amine is sourced from PubChem (CID 91684214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).