5-fluoro-2,3,6-trimethyl-1H-benzotriazole

C9H12FN3 — CID 129180386

IUPAC5-fluoro-2,3,6-trimethyl-1H-benzotriazole
SMILESCc1cc2c(cc1F)N(C)N(C)N2
InChIInChI=1S/C9H12FN3/c1-6-4-8-9(5-7(6)10)12(2)13(3)11-8/h4-5,11H,1-3H3
InChIKeySNVAJOASLZNOJD-UHFFFAOYSA-N
MW181.21 g/mol
LogP1.76
Rot. Bonds

About 5-fluoro-2,3,6-trimethyl-1H-benzotriazole

5-fluoro-2,3,6-trimethyl-1H-benzotriazole (PubChem CID 129180386) has the molecular formula C9H12FN3 and a molecular weight of 181.21 g/mol. Its IUPAC name is 5-fluoro-2,3,6-trimethyl-1H-benzotriazole.

Molecular Properties

Compound Name5-fluoro-2,3,6-trimethyl-1H-benzotriazole
PubChem CID129180386
Molecular FormulaC9H12FN3
Molecular Weight181.21 g/mol
Exact Mass181.10
IUPAC Name5-fluoro-2,3,6-trimethyl-1H-benzotriazole
SMILESCc1cc2c(cc1F)N(C)N(C)N2
InChIInChI=1S/C9H12FN3/c1-6-4-8-9(5-7(6)10)12(2)13(3)11-8/h4-5,11H,1-3H3
InChIKeySNVAJOASLZNOJD-UHFFFAOYSA-N
XLogP1.76
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2,3,6-trimethyl-1H-benzotriazole?
The IUPAC name of 5-fluoro-2,3,6-trimethyl-1H-benzotriazole (CID 129180386) is 5-fluoro-2,3,6-trimethyl-1H-benzotriazole.
What is the SMILES notation for 5-fluoro-2,3,6-trimethyl-1H-benzotriazole?
The canonical SMILES for 5-fluoro-2,3,6-trimethyl-1H-benzotriazole is Cc1cc2c(cc1F)N(C)N(C)N2.
What is the InChIKey of 5-fluoro-2,3,6-trimethyl-1H-benzotriazole?
The InChIKey is SNVAJOASLZNOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3/c1-6-4-8-9(5-7(6)10)12(2)13(3)11-8/h4-5,11H,1-3H3.
What are the key properties of 5-fluoro-2,3,6-trimethyl-1H-benzotriazole?
5-fluoro-2,3,6-trimethyl-1H-benzotriazole has a molecular weight of 181.21 g/mol, XLogP of 1.76, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2,3,6-trimethyl-1H-benzotriazole is sourced from PubChem (CID 129180386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).