6-fluoro-1-prop-2-enyl-3a,4-dihydrobenzotriazole

C9H10FN3 — CID 146594720

IUPAC6-fluoro-1-prop-2-enyl-3a,4-dihydrobenzotriazole
SMILESC=CCN1N=NC2CC=C(F)C=C21
InChIInChI=1S/C9H10FN3/c1-2-5-13-9-6-7(10)3-4-8(9)11-12-13/h2-3,6,8H,1,4-5H2
InChIKeyXPTWTKOVAYFGDV-UHFFFAOYSA-N
MW179.20 g/mol
LogP2.36
Rot. Bonds2

About 6-fluoro-1-prop-2-enyl-3a,4-dihydrobenzotriazole

6-fluoro-1-prop-2-enyl-3a,4-dihydrobenzotriazole (PubChem CID 146594720) has the molecular formula C9H10FN3 and a molecular weight of 179.20 g/mol. Its IUPAC name is 6-fluoro-1-prop-2-enyl-3a,4-dihydrobenzotriazole.

Molecular Properties

Compound Name6-fluoro-1-prop-2-enyl-3a,4-dihydrobenzotriazole
PubChem CID146594720
Molecular FormulaC9H10FN3
Molecular Weight179.20 g/mol
Exact Mass179.09
IUPAC Name6-fluoro-1-prop-2-enyl-3a,4-dihydrobenzotriazole
SMILESC=CCN1N=NC2CC=C(F)C=C21
InChIInChI=1S/C9H10FN3/c1-2-5-13-9-6-7(10)3-4-8(9)11-12-13/h2-3,6,8H,1,4-5H2
InChIKeyXPTWTKOVAYFGDV-UHFFFAOYSA-N
XLogP2.36
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 52.36
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 6-fluoro-1-prop-2-enyl-3a,4-dihydrobenzotriazole?
The IUPAC name of 6-fluoro-1-prop-2-enyl-3a,4-dihydrobenzotriazole (CID 146594720) is 6-fluoro-1-prop-2-enyl-3a,4-dihydrobenzotriazole.
What is the SMILES notation for 6-fluoro-1-prop-2-enyl-3a,4-dihydrobenzotriazole?
The canonical SMILES for 6-fluoro-1-prop-2-enyl-3a,4-dihydrobenzotriazole is C=CCN1N=NC2CC=C(F)C=C21.
What is the InChIKey of 6-fluoro-1-prop-2-enyl-3a,4-dihydrobenzotriazole?
The InChIKey is XPTWTKOVAYFGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FN3/c1-2-5-13-9-6-7(10)3-4-8(9)11-12-13/h2-3,6,8H,1,4-5H2.
What are the key properties of 6-fluoro-1-prop-2-enyl-3a,4-dihydrobenzotriazole?
6-fluoro-1-prop-2-enyl-3a,4-dihydrobenzotriazole has a molecular weight of 179.20 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-prop-2-enyl-3a,4-dihydrobenzotriazole is sourced from PubChem (CID 146594720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).