6-bromo-4-fluoro-2,3-dihydro-1H-benzotriazole

C6H5BrFN3 — CID 171067813

IUPAC6-bromo-4-fluoro-2,3-dihydro-1H-benzotriazole
SMILESFc1cc(Br)cc2c1NNN2
InChIInChI=1S/C6H5BrFN3/c7-3-1-4(8)6-5(2-3)9-11-10-6/h1-2,9-11H
InChIKeySJSLIOZMEJTWCB-UHFFFAOYSA-N
MW218.03 g/mol
LogP1.85
Rot. Bonds

About 6-bromo-4-fluoro-2,3-dihydro-1H-benzotriazole

6-bromo-4-fluoro-2,3-dihydro-1H-benzotriazole (PubChem CID 171067813) has the molecular formula C6H5BrFN3 and a molecular weight of 218.03 g/mol. Its IUPAC name is 6-bromo-4-fluoro-2,3-dihydro-1H-benzotriazole.

Molecular Properties

Compound Name6-bromo-4-fluoro-2,3-dihydro-1H-benzotriazole
PubChem CID171067813
Molecular FormulaC6H5BrFN3
Molecular Weight218.03 g/mol
Exact Mass216.97
IUPAC Name6-bromo-4-fluoro-2,3-dihydro-1H-benzotriazole
SMILESFc1cc(Br)cc2c1NNN2
InChIInChI=1S/C6H5BrFN3/c7-3-1-4(8)6-5(2-3)9-11-10-6/h1-2,9-11H
InChIKeySJSLIOZMEJTWCB-UHFFFAOYSA-N
XLogP1.85
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.03
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-fluoro-2,3-dihydro-1H-benzotriazole?
The IUPAC name of 6-bromo-4-fluoro-2,3-dihydro-1H-benzotriazole (CID 171067813) is 6-bromo-4-fluoro-2,3-dihydro-1H-benzotriazole.
What is the SMILES notation for 6-bromo-4-fluoro-2,3-dihydro-1H-benzotriazole?
The canonical SMILES for 6-bromo-4-fluoro-2,3-dihydro-1H-benzotriazole is Fc1cc(Br)cc2c1NNN2.
What is the InChIKey of 6-bromo-4-fluoro-2,3-dihydro-1H-benzotriazole?
The InChIKey is SJSLIOZMEJTWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrFN3/c7-3-1-4(8)6-5(2-3)9-11-10-6/h1-2,9-11H.
What are the key properties of 6-bromo-4-fluoro-2,3-dihydro-1H-benzotriazole?
6-bromo-4-fluoro-2,3-dihydro-1H-benzotriazole has a molecular weight of 218.03 g/mol, XLogP of 1.85, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-fluoro-2,3-dihydro-1H-benzotriazole is sourced from PubChem (CID 171067813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).