5-tert-butyl-7-fluoro-1-methylbenzotriazole

C11H14FN3 — CID 177117320

IUPAC5-tert-butyl-7-fluoro-1-methylbenzotriazole
SMILESCn1nnc2cc(C(C)(C)C)cc(F)c21
InChIInChI=1S/C11H14FN3/c1-11(2,3)7-5-8(12)10-9(6-7)13-14-15(10)4/h5-6H,1-4H3
InChIKeyNYQGNROAUUYYSF-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.40
Rot. Bonds

About 5-tert-butyl-7-fluoro-1-methylbenzotriazole

5-tert-butyl-7-fluoro-1-methylbenzotriazole (PubChem CID 177117320) has the molecular formula C11H14FN3 and a molecular weight of 207.25 g/mol. Its IUPAC name is 5-tert-butyl-7-fluoro-1-methylbenzotriazole.

Molecular Properties

Compound Name5-tert-butyl-7-fluoro-1-methylbenzotriazole
PubChem CID177117320
Molecular FormulaC11H14FN3
Molecular Weight207.25 g/mol
Exact Mass207.12
IUPAC Name5-tert-butyl-7-fluoro-1-methylbenzotriazole
SMILESCn1nnc2cc(C(C)(C)C)cc(F)c21
InChIInChI=1S/C11H14FN3/c1-11(2,3)7-5-8(12)10-9(6-7)13-14-15(10)4/h5-6H,1-4H3
InChIKeyNYQGNROAUUYYSF-UHFFFAOYSA-N
XLogP2.40
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-7-fluoro-1-methylbenzotriazole?
The IUPAC name of 5-tert-butyl-7-fluoro-1-methylbenzotriazole (CID 177117320) is 5-tert-butyl-7-fluoro-1-methylbenzotriazole.
What is the SMILES notation for 5-tert-butyl-7-fluoro-1-methylbenzotriazole?
The canonical SMILES for 5-tert-butyl-7-fluoro-1-methylbenzotriazole is Cn1nnc2cc(C(C)(C)C)cc(F)c21.
What is the InChIKey of 5-tert-butyl-7-fluoro-1-methylbenzotriazole?
The InChIKey is NYQGNROAUUYYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3/c1-11(2,3)7-5-8(12)10-9(6-7)13-14-15(10)4/h5-6H,1-4H3.
What are the key properties of 5-tert-butyl-7-fluoro-1-methylbenzotriazole?
5-tert-butyl-7-fluoro-1-methylbenzotriazole has a molecular weight of 207.25 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-7-fluoro-1-methylbenzotriazole is sourced from PubChem (CID 177117320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).