4-fluoro-1-methyl-3a,4-dihydrobenzotriazole

C7H8FN3 — CID 138535173

IUPAC4-fluoro-1-methyl-3a,4-dihydrobenzotriazole
SMILESCN1N=NC2C1=CC=CC2F
InChIInChI=1S/C7H8FN3/c1-11-6-4-2-3-5(8)7(6)9-10-11/h2-5,7H,1H3
InChIKeyKUSSPKSERHGYDY-UHFFFAOYSA-N
MW153.16 g/mol
LogP1.46
Rot. Bonds

About 4-fluoro-1-methyl-3a,4-dihydrobenzotriazole

4-fluoro-1-methyl-3a,4-dihydrobenzotriazole (PubChem CID 138535173) has the molecular formula C7H8FN3 and a molecular weight of 153.16 g/mol. Its IUPAC name is 4-fluoro-1-methyl-3a,4-dihydrobenzotriazole.

Molecular Properties

Compound Name4-fluoro-1-methyl-3a,4-dihydrobenzotriazole
PubChem CID138535173
Molecular FormulaC7H8FN3
Molecular Weight153.16 g/mol
Exact Mass153.07
IUPAC Name4-fluoro-1-methyl-3a,4-dihydrobenzotriazole
SMILESCN1N=NC2C1=CC=CC2F
InChIInChI=1S/C7H8FN3/c1-11-6-4-2-3-5(8)7(6)9-10-11/h2-5,7H,1H3
InChIKeyKUSSPKSERHGYDY-UHFFFAOYSA-N
XLogP1.46
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.16
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-methyl-3a,4-dihydrobenzotriazole?
The IUPAC name of 4-fluoro-1-methyl-3a,4-dihydrobenzotriazole (CID 138535173) is 4-fluoro-1-methyl-3a,4-dihydrobenzotriazole.
What is the SMILES notation for 4-fluoro-1-methyl-3a,4-dihydrobenzotriazole?
The canonical SMILES for 4-fluoro-1-methyl-3a,4-dihydrobenzotriazole is CN1N=NC2C1=CC=CC2F.
What is the InChIKey of 4-fluoro-1-methyl-3a,4-dihydrobenzotriazole?
The InChIKey is KUSSPKSERHGYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FN3/c1-11-6-4-2-3-5(8)7(6)9-10-11/h2-5,7H,1H3.
What are the key properties of 4-fluoro-1-methyl-3a,4-dihydrobenzotriazole?
4-fluoro-1-methyl-3a,4-dihydrobenzotriazole has a molecular weight of 153.16 g/mol, XLogP of 1.46, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-methyl-3a,4-dihydrobenzotriazole is sourced from PubChem (CID 138535173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).