1-tert-butyl-5-fluorobenzotriazole

C10H12FN3 — CID 90305925

IUPAC1-tert-butyl-5-fluorobenzotriazole
SMILESCC(C)(C)n1nnc2cc(F)ccc21
InChIInChI=1S/C10H12FN3/c1-10(2,3)14-9-5-4-7(11)6-8(9)12-13-14/h4-6H,1-3H3
InChIKeyMLWFZDDRYFIJNS-UHFFFAOYSA-N
MW193.22 g/mol
LogP2.33
Rot. Bonds

About 1-tert-butyl-5-fluorobenzotriazole

1-tert-butyl-5-fluorobenzotriazole (PubChem CID 90305925) has the molecular formula C10H12FN3 and a molecular weight of 193.22 g/mol. Its IUPAC name is 1-tert-butyl-5-fluorobenzotriazole.

Molecular Properties

Compound Name1-tert-butyl-5-fluorobenzotriazole
PubChem CID90305925
Molecular FormulaC10H12FN3
Molecular Weight193.22 g/mol
Exact Mass193.10
IUPAC Name1-tert-butyl-5-fluorobenzotriazole
SMILESCC(C)(C)n1nnc2cc(F)ccc21
InChIInChI=1S/C10H12FN3/c1-10(2,3)14-9-5-4-7(11)6-8(9)12-13-14/h4-6H,1-3H3
InChIKeyMLWFZDDRYFIJNS-UHFFFAOYSA-N
XLogP2.33
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-fluorobenzotriazole?
The IUPAC name of 1-tert-butyl-5-fluorobenzotriazole (CID 90305925) is 1-tert-butyl-5-fluorobenzotriazole.
What is the SMILES notation for 1-tert-butyl-5-fluorobenzotriazole?
The canonical SMILES for 1-tert-butyl-5-fluorobenzotriazole is CC(C)(C)n1nnc2cc(F)ccc21.
What is the InChIKey of 1-tert-butyl-5-fluorobenzotriazole?
The InChIKey is MLWFZDDRYFIJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3/c1-10(2,3)14-9-5-4-7(11)6-8(9)12-13-14/h4-6H,1-3H3.
What are the key properties of 1-tert-butyl-5-fluorobenzotriazole?
1-tert-butyl-5-fluorobenzotriazole has a molecular weight of 193.22 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-fluorobenzotriazole is sourced from PubChem (CID 90305925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).