[(E)-1-(benzotriazol-1-yl)propan-2-ylideneamino] 2,6-difluorobenzoate

C16H12F2N4O2 — CID 45157779

IUPAC[(E)-1-(benzotriazol-1-yl)propan-2-ylideneamino] 2,6-difluorobenzoate
SMILESC/C(Cn1nnc2ccccc21)=N\OC(=O)c1c(F)cccc1F
InChIInChI=1S/C16H12F2N4O2/c1-10(9-22-14-8-3-2-7-13(14)19-21-22)20-24-16(23)15-11(17)5-4-6-12(15)18/h2-8H,9H2,1H3/b20-10+
InChIKeyVDVNXPKDYQKURS-KEBDBYFISA-N
MW330.29 g/mol
LogP2.94
Rot. Bonds4

About [(E)-1-(benzotriazol-1-yl)propan-2-ylideneamino] 2,6-difluorobenzoate

[(E)-1-(benzotriazol-1-yl)propan-2-ylideneamino] 2,6-difluorobenzoate (PubChem CID 45157779) has the molecular formula C16H12F2N4O2 and a molecular weight of 330.29 g/mol. Its IUPAC name is [(E)-1-(benzotriazol-1-yl)propan-2-ylideneamino] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[(E)-1-(benzotriazol-1-yl)propan-2-ylideneamino] 2,6-difluorobenzoate
PubChem CID45157779
Molecular FormulaC16H12F2N4O2
Molecular Weight330.29 g/mol
Exact Mass330.09
IUPAC Name[(E)-1-(benzotriazol-1-yl)propan-2-ylideneamino] 2,6-difluorobenzoate
SMILESC/C(Cn1nnc2ccccc21)=N\OC(=O)c1c(F)cccc1F
InChIInChI=1S/C16H12F2N4O2/c1-10(9-22-14-8-3-2-7-13(14)19-21-22)20-24-16(23)15-11(17)5-4-6-12(15)18/h2-8H,9H2,1H3/b20-10+
InChIKeyVDVNXPKDYQKURS-KEBDBYFISA-N
XLogP2.94
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-(benzotriazol-1-yl)propan-2-ylideneamino] 2,6-difluorobenzoate?
The IUPAC name of [(E)-1-(benzotriazol-1-yl)propan-2-ylideneamino] 2,6-difluorobenzoate (CID 45157779) is [(E)-1-(benzotriazol-1-yl)propan-2-ylideneamino] 2,6-difluorobenzoate.
What is the SMILES notation for [(E)-1-(benzotriazol-1-yl)propan-2-ylideneamino] 2,6-difluorobenzoate?
The canonical SMILES for [(E)-1-(benzotriazol-1-yl)propan-2-ylideneamino] 2,6-difluorobenzoate is C/C(Cn1nnc2ccccc21)=N\OC(=O)c1c(F)cccc1F.
What is the InChIKey of [(E)-1-(benzotriazol-1-yl)propan-2-ylideneamino] 2,6-difluorobenzoate?
The InChIKey is VDVNXPKDYQKURS-KEBDBYFISA-N. The full InChI is InChI=1S/C16H12F2N4O2/c1-10(9-22-14-8-3-2-7-13(14)19-21-22)20-24-16(23)15-11(17)5-4-6-12(15)18/h2-8H,9H2,1H3/b20-10+.
What are the key properties of [(E)-1-(benzotriazol-1-yl)propan-2-ylideneamino] 2,6-difluorobenzoate?
[(E)-1-(benzotriazol-1-yl)propan-2-ylideneamino] 2,6-difluorobenzoate has a molecular weight of 330.29 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(benzotriazol-1-yl)propan-2-ylideneamino] 2,6-difluorobenzoate is sourced from PubChem (CID 45157779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).