1-fluorobutyl benzotriazole-1-carboxylate

C11H12FN3O2 — CID 69109144

IUPAC1-fluorobutyl benzotriazole-1-carboxylate
SMILESCCCC(F)OC(=O)n1nnc2ccccc21
InChIInChI=1S/C11H12FN3O2/c1-2-5-10(12)17-11(16)15-9-7-4-3-6-8(9)13-14-15/h3-4,6-7,10H,2,5H2,1H3
InChIKeyMMJUFMUANQXUSK-UHFFFAOYSA-N
MW237.23 g/mol
LogP2.51
Rot. Bonds3

About 1-fluorobutyl benzotriazole-1-carboxylate

1-fluorobutyl benzotriazole-1-carboxylate (PubChem CID 69109144) has the molecular formula C11H12FN3O2 and a molecular weight of 237.23 g/mol. Its IUPAC name is 1-fluorobutyl benzotriazole-1-carboxylate.

Molecular Properties

Compound Name1-fluorobutyl benzotriazole-1-carboxylate
PubChem CID69109144
Molecular FormulaC11H12FN3O2
Molecular Weight237.23 g/mol
Exact Mass237.09
IUPAC Name1-fluorobutyl benzotriazole-1-carboxylate
SMILESCCCC(F)OC(=O)n1nnc2ccccc21
InChIInChI=1S/C11H12FN3O2/c1-2-5-10(12)17-11(16)15-9-7-4-3-6-8(9)13-14-15/h3-4,6-7,10H,2,5H2,1H3
InChIKeyMMJUFMUANQXUSK-UHFFFAOYSA-N
XLogP2.51
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-fluorobutyl benzotriazole-1-carboxylate?
The IUPAC name of 1-fluorobutyl benzotriazole-1-carboxylate (CID 69109144) is 1-fluorobutyl benzotriazole-1-carboxylate.
What is the SMILES notation for 1-fluorobutyl benzotriazole-1-carboxylate?
The canonical SMILES for 1-fluorobutyl benzotriazole-1-carboxylate is CCCC(F)OC(=O)n1nnc2ccccc21.
What is the InChIKey of 1-fluorobutyl benzotriazole-1-carboxylate?
The InChIKey is MMJUFMUANQXUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O2/c1-2-5-10(12)17-11(16)15-9-7-4-3-6-8(9)13-14-15/h3-4,6-7,10H,2,5H2,1H3.
What are the key properties of 1-fluorobutyl benzotriazole-1-carboxylate?
1-fluorobutyl benzotriazole-1-carboxylate has a molecular weight of 237.23 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorobutyl benzotriazole-1-carboxylate is sourced from PubChem (CID 69109144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).