1-(3-tert-butyl-1-fluorohept-6-enyl)benzotriazole

C17H24FN3 — CID 174280091

IUPAC1-(3-tert-butyl-1-fluorohept-6-enyl)benzotriazole
SMILESC=CCCC(CC(F)n1nnc2ccccc21)C(C)(C)C
InChIInChI=1S/C17H24FN3/c1-5-6-9-13(17(2,3)4)12-16(18)21-15-11-8-7-10-14(15)19-20-21/h5,7-8,10-11,13,16H,1,6,9,12H2,2-4H3
InChIKeyXBQOGWHQOFBMNA-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.92
Rot. Bonds6

About 1-(3-tert-butyl-1-fluorohept-6-enyl)benzotriazole

1-(3-tert-butyl-1-fluorohept-6-enyl)benzotriazole (PubChem CID 174280091) has the molecular formula C17H24FN3 and a molecular weight of 289.40 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-fluorohept-6-enyl)benzotriazole.

Molecular Properties

Compound Name1-(3-tert-butyl-1-fluorohept-6-enyl)benzotriazole
PubChem CID174280091
Molecular FormulaC17H24FN3
Molecular Weight289.40 g/mol
Exact Mass289.20
IUPAC Name1-(3-tert-butyl-1-fluorohept-6-enyl)benzotriazole
SMILESC=CCCC(CC(F)n1nnc2ccccc21)C(C)(C)C
InChIInChI=1S/C17H24FN3/c1-5-6-9-13(17(2,3)4)12-16(18)21-15-11-8-7-10-14(15)19-20-21/h5,7-8,10-11,13,16H,1,6,9,12H2,2-4H3
InChIKeyXBQOGWHQOFBMNA-UHFFFAOYSA-N
XLogP4.92
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-fluorohept-6-enyl)benzotriazole?
The IUPAC name of 1-(3-tert-butyl-1-fluorohept-6-enyl)benzotriazole (CID 174280091) is 1-(3-tert-butyl-1-fluorohept-6-enyl)benzotriazole.
What is the SMILES notation for 1-(3-tert-butyl-1-fluorohept-6-enyl)benzotriazole?
The canonical SMILES for 1-(3-tert-butyl-1-fluorohept-6-enyl)benzotriazole is C=CCCC(CC(F)n1nnc2ccccc21)C(C)(C)C.
What is the InChIKey of 1-(3-tert-butyl-1-fluorohept-6-enyl)benzotriazole?
The InChIKey is XBQOGWHQOFBMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3/c1-5-6-9-13(17(2,3)4)12-16(18)21-15-11-8-7-10-14(15)19-20-21/h5,7-8,10-11,13,16H,1,6,9,12H2,2-4H3.
What are the key properties of 1-(3-tert-butyl-1-fluorohept-6-enyl)benzotriazole?
1-(3-tert-butyl-1-fluorohept-6-enyl)benzotriazole has a molecular weight of 289.40 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-fluorohept-6-enyl)benzotriazole is sourced from PubChem (CID 174280091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).