1-(1,2-dibromo-3,3,3-trifluoropropyl)benzotriazole

C9H6Br2F3N3 — CID 162787629

IUPAC1-(1,2-dibromo-3,3,3-trifluoropropyl)benzotriazole
SMILESFC(F)(F)C(Br)C(Br)n1nnc2ccccc21
InChIInChI=1S/C9H6Br2F3N3/c10-7(9(12,13)14)8(11)17-6-4-2-1-3-5(6)15-16-17/h1-4,7-8H
InChIKeyAPZIDSIKGDCVJO-UHFFFAOYSA-N
MW372.97 g/mol
LogP3.65
Rot. Bonds2

About 1-(1,2-dibromo-3,3,3-trifluoropropyl)benzotriazole

1-(1,2-dibromo-3,3,3-trifluoropropyl)benzotriazole (PubChem CID 162787629) has the molecular formula C9H6Br2F3N3 and a molecular weight of 372.97 g/mol. Its IUPAC name is 1-(1,2-dibromo-3,3,3-trifluoropropyl)benzotriazole.

Molecular Properties

Compound Name1-(1,2-dibromo-3,3,3-trifluoropropyl)benzotriazole
PubChem CID162787629
Molecular FormulaC9H6Br2F3N3
Molecular Weight372.97 g/mol
Exact Mass370.89
IUPAC Name1-(1,2-dibromo-3,3,3-trifluoropropyl)benzotriazole
SMILESFC(F)(F)C(Br)C(Br)n1nnc2ccccc21
InChIInChI=1S/C9H6Br2F3N3/c10-7(9(12,13)14)8(11)17-6-4-2-1-3-5(6)15-16-17/h1-4,7-8H
InChIKeyAPZIDSIKGDCVJO-UHFFFAOYSA-N
XLogP3.65
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.97
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(1-fluoro-2,2-dimethylpropyl)benzotriazole
CID 4562085
1-(1,1,1-trifluoropentan-2-yl)benzotriazole
CID 70935119
1-(3,3-dimethylbutan-2-yl)benzotriazole
CID 175055537
1-[2-(benzotriazol-1-yl)-1,2-bis(phenylsulfanyl)ethyl]benzotriazole
CID 3750406
1-(3-methyl-1-methylsulfanylbutyl)benzotriazole
CID 3697894
(1R)-1-(benzotriazol-1-yl)propan-1-ol
CID 640749
1-(2,3-dibromo-1-ethoxypropyl)benzotriazole
CID 3794280
[benzotriazol-1-yl(phenylsulfanyl)methyl]-trimethylsilane
CID 4270717
N-[2-(benzotriazol-1-yl)propyl]-2-methylpropan-1-amine
CID 62448568
[benzotriazol-1-yl(methoxy)methyl]-trimethylsilane
CID 3780985
3-(benzotriazol-1-yl)butan-1-ol
CID 130123820
1-[3-(benzotriazol-1-yl)-1,3-dimethoxypropyl]benzotriazole
CID 3427901

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dibromo-3,3,3-trifluoropropyl)benzotriazole?
The IUPAC name of 1-(1,2-dibromo-3,3,3-trifluoropropyl)benzotriazole (CID 162787629) is 1-(1,2-dibromo-3,3,3-trifluoropropyl)benzotriazole.
What is the SMILES notation for 1-(1,2-dibromo-3,3,3-trifluoropropyl)benzotriazole?
The canonical SMILES for 1-(1,2-dibromo-3,3,3-trifluoropropyl)benzotriazole is FC(F)(F)C(Br)C(Br)n1nnc2ccccc21.
What is the InChIKey of 1-(1,2-dibromo-3,3,3-trifluoropropyl)benzotriazole?
The InChIKey is APZIDSIKGDCVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2F3N3/c10-7(9(12,13)14)8(11)17-6-4-2-1-3-5(6)15-16-17/h1-4,7-8H.
What are the key properties of 1-(1,2-dibromo-3,3,3-trifluoropropyl)benzotriazole?
1-(1,2-dibromo-3,3,3-trifluoropropyl)benzotriazole has a molecular weight of 372.97 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dibromo-3,3,3-trifluoropropyl)benzotriazole is sourced from PubChem (CID 162787629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).