benzotriazol-1-yl-(3,3-difluoroazetidin-1-yl)methanimine

C10H9F2N5 — CID 86684702

IUPACbenzotriazol-1-yl-(3,3-difluoroazetidin-1-yl)methanimine
SMILES[H]/N=C(\N1CC(F)(F)C1)n1nnc2ccccc21
InChIInChI=1S/C10H9F2N5/c11-10(12)5-16(6-10)9(13)17-8-4-2-1-3-7(8)14-15-17/h1-4,13H,5-6H2/b13-9+
InChIKeyQFDJACQIIOWLGC-UKTHLTGXSA-N
MW237.21 g/mol
LogP1.17
Rot. Bonds

About benzotriazol-1-yl-(3,3-difluoroazetidin-1-yl)methanimine

benzotriazol-1-yl-(3,3-difluoroazetidin-1-yl)methanimine (PubChem CID 86684702) has the molecular formula C10H9F2N5 and a molecular weight of 237.21 g/mol. Its IUPAC name is benzotriazol-1-yl-(3,3-difluoroazetidin-1-yl)methanimine.

Molecular Properties

Compound Namebenzotriazol-1-yl-(3,3-difluoroazetidin-1-yl)methanimine
PubChem CID86684702
Molecular FormulaC10H9F2N5
Molecular Weight237.21 g/mol
Exact Mass237.08
IUPAC Namebenzotriazol-1-yl-(3,3-difluoroazetidin-1-yl)methanimine
SMILES[H]/N=C(\N1CC(F)(F)C1)n1nnc2ccccc21
InChIInChI=1S/C10H9F2N5/c11-10(12)5-16(6-10)9(13)17-8-4-2-1-3-7(8)14-15-17/h1-4,13H,5-6H2/b13-9+
InChIKeyQFDJACQIIOWLGC-UKTHLTGXSA-N
XLogP1.17
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(benzotriazole-1-carboximidoyl)pyrrolidin-3-ol
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1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]benzotriazole
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benzotriazol-1-yl(piperidin-1-yl)methanone;hydrochloride
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benzotriazol-1-yl-[(1S,2S)-2-fluorocyclopropyl]methanone
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1-(3-bromo-1-ethoxyprop-1-enyl)benzotriazole
CID 3694394
N'-methylbenzotriazole-1-carboximidamide
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1-[(Z)-1-(benzotriazol-1-yl)-2-methoxyethenyl]cyclopentan-1-ol
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1-[(E)-1-(2-propan-2-ylphenyl)prop-1-enyl]benzotriazole
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1-(aziridin-1-yl)benzotriazole
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CID 26793587

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-(3,3-difluoroazetidin-1-yl)methanimine?
The IUPAC name of benzotriazol-1-yl-(3,3-difluoroazetidin-1-yl)methanimine (CID 86684702) is benzotriazol-1-yl-(3,3-difluoroazetidin-1-yl)methanimine.
What is the SMILES notation for benzotriazol-1-yl-(3,3-difluoroazetidin-1-yl)methanimine?
The canonical SMILES for benzotriazol-1-yl-(3,3-difluoroazetidin-1-yl)methanimine is [H]/N=C(\N1CC(F)(F)C1)n1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl-(3,3-difluoroazetidin-1-yl)methanimine?
The InChIKey is QFDJACQIIOWLGC-UKTHLTGXSA-N. The full InChI is InChI=1S/C10H9F2N5/c11-10(12)5-16(6-10)9(13)17-8-4-2-1-3-7(8)14-15-17/h1-4,13H,5-6H2/b13-9+.
What are the key properties of benzotriazol-1-yl-(3,3-difluoroazetidin-1-yl)methanimine?
benzotriazol-1-yl-(3,3-difluoroazetidin-1-yl)methanimine has a molecular weight of 237.21 g/mol, XLogP of 1.17, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-(3,3-difluoroazetidin-1-yl)methanimine is sourced from PubChem (CID 86684702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).