1-butyl-6-fluoro-3a,4-dihydrobenzotriazole

C10H14FN3 — CID 146594721

IUPAC1-butyl-6-fluoro-3a,4-dihydrobenzotriazole
SMILESCCCCN1N=NC2CC=C(F)C=C21
InChIInChI=1S/C10H14FN3/c1-2-3-6-14-10-7-8(11)4-5-9(10)12-13-14/h4,7,9H,2-3,5-6H2,1H3
InChIKeyXHIJAKCFGDVYDH-UHFFFAOYSA-N
MW195.24 g/mol
LogP2.98
Rot. Bonds3

About 1-butyl-6-fluoro-3a,4-dihydrobenzotriazole

1-butyl-6-fluoro-3a,4-dihydrobenzotriazole (PubChem CID 146594721) has the molecular formula C10H14FN3 and a molecular weight of 195.24 g/mol. Its IUPAC name is 1-butyl-6-fluoro-3a,4-dihydrobenzotriazole.

Molecular Properties

Compound Name1-butyl-6-fluoro-3a,4-dihydrobenzotriazole
PubChem CID146594721
Molecular FormulaC10H14FN3
Molecular Weight195.24 g/mol
Exact Mass195.12
IUPAC Name1-butyl-6-fluoro-3a,4-dihydrobenzotriazole
SMILESCCCCN1N=NC2CC=C(F)C=C21
InChIInChI=1S/C10H14FN3/c1-2-3-6-14-10-7-8(11)4-5-9(10)12-13-14/h4,7,9H,2-3,5-6H2,1H3
InChIKeyXHIJAKCFGDVYDH-UHFFFAOYSA-N
XLogP2.98
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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 1-butyl-6-fluoro-3a,4-dihydrobenzotriazole?
The IUPAC name of 1-butyl-6-fluoro-3a,4-dihydrobenzotriazole (CID 146594721) is 1-butyl-6-fluoro-3a,4-dihydrobenzotriazole.
What is the SMILES notation for 1-butyl-6-fluoro-3a,4-dihydrobenzotriazole?
The canonical SMILES for 1-butyl-6-fluoro-3a,4-dihydrobenzotriazole is CCCCN1N=NC2CC=C(F)C=C21.
What is the InChIKey of 1-butyl-6-fluoro-3a,4-dihydrobenzotriazole?
The InChIKey is XHIJAKCFGDVYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN3/c1-2-3-6-14-10-7-8(11)4-5-9(10)12-13-14/h4,7,9H,2-3,5-6H2,1H3.
What are the key properties of 1-butyl-6-fluoro-3a,4-dihydrobenzotriazole?
1-butyl-6-fluoro-3a,4-dihydrobenzotriazole has a molecular weight of 195.24 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-fluoro-3a,4-dihydrobenzotriazole is sourced from PubChem (CID 146594721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).