4-bromo-1-(cyclopropylmethyl)-6-(trifluoromethyl)benzotriazole

C11H9BrF3N3 — CID 155552571

IUPAC4-bromo-1-(cyclopropylmethyl)-6-(trifluoromethyl)benzotriazole
SMILESFC(F)(F)c1cc(Br)c2nnn(CC3CC3)c2c1
InChIInChI=1S/C11H9BrF3N3/c12-8-3-7(11(13,14)15)4-9-10(8)16-17-18(9)5-6-1-2-6/h3-4,6H,1-2,5H2
InChIKeyKOFDOVWPZWDRAH-UHFFFAOYSA-N
MW320.11 g/mol
LogP3.62
Rot. Bonds2

About 4-bromo-1-(cyclopropylmethyl)-6-(trifluoromethyl)benzotriazole

4-bromo-1-(cyclopropylmethyl)-6-(trifluoromethyl)benzotriazole (PubChem CID 155552571) has the molecular formula C11H9BrF3N3 and a molecular weight of 320.11 g/mol. Its IUPAC name is 4-bromo-1-(cyclopropylmethyl)-6-(trifluoromethyl)benzotriazole.

Molecular Properties

Compound Name4-bromo-1-(cyclopropylmethyl)-6-(trifluoromethyl)benzotriazole
PubChem CID155552571
Molecular FormulaC11H9BrF3N3
Molecular Weight320.11 g/mol
Exact Mass318.99
IUPAC Name4-bromo-1-(cyclopropylmethyl)-6-(trifluoromethyl)benzotriazole
SMILESFC(F)(F)c1cc(Br)c2nnn(CC3CC3)c2c1
InChIInChI=1S/C11H9BrF3N3/c12-8-3-7(11(13,14)15)4-9-10(8)16-17-18(9)5-6-1-2-6/h3-4,6H,1-2,5H2
InChIKeyKOFDOVWPZWDRAH-UHFFFAOYSA-N
XLogP3.62
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.11
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(cyclopropylmethyl)-6-(trifluoromethyl)benzotriazole?
The IUPAC name of 4-bromo-1-(cyclopropylmethyl)-6-(trifluoromethyl)benzotriazole (CID 155552571) is 4-bromo-1-(cyclopropylmethyl)-6-(trifluoromethyl)benzotriazole.
What is the SMILES notation for 4-bromo-1-(cyclopropylmethyl)-6-(trifluoromethyl)benzotriazole?
The canonical SMILES for 4-bromo-1-(cyclopropylmethyl)-6-(trifluoromethyl)benzotriazole is FC(F)(F)c1cc(Br)c2nnn(CC3CC3)c2c1.
What is the InChIKey of 4-bromo-1-(cyclopropylmethyl)-6-(trifluoromethyl)benzotriazole?
The InChIKey is KOFDOVWPZWDRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3N3/c12-8-3-7(11(13,14)15)4-9-10(8)16-17-18(9)5-6-1-2-6/h3-4,6H,1-2,5H2.
What are the key properties of 4-bromo-1-(cyclopropylmethyl)-6-(trifluoromethyl)benzotriazole?
4-bromo-1-(cyclopropylmethyl)-6-(trifluoromethyl)benzotriazole has a molecular weight of 320.11 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(cyclopropylmethyl)-6-(trifluoromethyl)benzotriazole is sourced from PubChem (CID 155552571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).