3-tert-butyl-5-fluoro-3a,4-dihydrobenzotriazole

C10H14FN3 — CID 138535171

IUPAC3-tert-butyl-5-fluoro-3a,4-dihydrobenzotriazole
SMILESCC(C)(C)N1N=NC2=CC=C(F)CC21
InChIInChI=1S/C10H14FN3/c1-10(2,3)14-9-6-7(11)4-5-8(9)12-13-14/h4-5,9H,6H2,1-3H3
InChIKeyFOQCSYANCNXAMA-UHFFFAOYSA-N
MW195.24 g/mol
LogP2.98
Rot. Bonds

About 3-tert-butyl-5-fluoro-3a,4-dihydrobenzotriazole

3-tert-butyl-5-fluoro-3a,4-dihydrobenzotriazole (PubChem CID 138535171) has the molecular formula C10H14FN3 and a molecular weight of 195.24 g/mol. Its IUPAC name is 3-tert-butyl-5-fluoro-3a,4-dihydrobenzotriazole.

Molecular Properties

Compound Name3-tert-butyl-5-fluoro-3a,4-dihydrobenzotriazole
PubChem CID138535171
Molecular FormulaC10H14FN3
Molecular Weight195.24 g/mol
Exact Mass195.12
IUPAC Name3-tert-butyl-5-fluoro-3a,4-dihydrobenzotriazole
SMILESCC(C)(C)N1N=NC2=CC=C(F)CC21
InChIInChI=1S/C10H14FN3/c1-10(2,3)14-9-6-7(11)4-5-8(9)12-13-14/h4-5,9H,6H2,1-3H3
InChIKeyFOQCSYANCNXAMA-UHFFFAOYSA-N
XLogP2.98
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-fluoro-3a,4-dihydrobenzotriazole?
The IUPAC name of 3-tert-butyl-5-fluoro-3a,4-dihydrobenzotriazole (CID 138535171) is 3-tert-butyl-5-fluoro-3a,4-dihydrobenzotriazole.
What is the SMILES notation for 3-tert-butyl-5-fluoro-3a,4-dihydrobenzotriazole?
The canonical SMILES for 3-tert-butyl-5-fluoro-3a,4-dihydrobenzotriazole is CC(C)(C)N1N=NC2=CC=C(F)CC21.
What is the InChIKey of 3-tert-butyl-5-fluoro-3a,4-dihydrobenzotriazole?
The InChIKey is FOQCSYANCNXAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN3/c1-10(2,3)14-9-6-7(11)4-5-8(9)12-13-14/h4-5,9H,6H2,1-3H3.
What are the key properties of 3-tert-butyl-5-fluoro-3a,4-dihydrobenzotriazole?
3-tert-butyl-5-fluoro-3a,4-dihydrobenzotriazole has a molecular weight of 195.24 g/mol, XLogP of 2.98, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-fluoro-3a,4-dihydrobenzotriazole is sourced from PubChem (CID 138535171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).