2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)benzoyl azide

C13H14F2N4O2 — CID 118459622

IUPAC2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)benzoyl azide
SMILESCCC(C)=NOCc1c(C(=O)N=[N+]=[N-])cccc1C(F)F
InChIInChI=1S/C13H14F2N4O2/c1-3-8(2)18-21-7-11-9(12(14)15)5-4-6-10(11)13(20)17-19-16/h4-6,12H,3,7H2,1-2H3
InChIKeyIZKHQGKVNNQAHM-UHFFFAOYSA-N
MW296.28 g/mol
LogP4.38
Rot. Bonds6

About 2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)benzoyl azide

2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)benzoyl azide (PubChem CID 118459622) has the molecular formula C13H14F2N4O2 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)benzoyl azide.

Molecular Properties

Compound Name2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)benzoyl azide
PubChem CID118459622
Molecular FormulaC13H14F2N4O2
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)benzoyl azide
SMILESCCC(C)=NOCc1c(C(=O)N=[N+]=[N-])cccc1C(F)F
InChIInChI=1S/C13H14F2N4O2/c1-3-8(2)18-21-7-11-9(12(14)15)5-4-6-10(11)13(20)17-19-16/h4-6,12H,3,7H2,1-2H3
InChIKeyIZKHQGKVNNQAHM-UHFFFAOYSA-N
XLogP4.38
TPSA87.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)benzoyl azide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)benzoyl azide?
The IUPAC name of 2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)benzoyl azide (CID 118459622) is 2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)benzoyl azide.
What is the SMILES notation for 2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)benzoyl azide?
The canonical SMILES for 2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)benzoyl azide is CCC(C)=NOCc1c(C(=O)N=[N+]=[N-])cccc1C(F)F.
What is the InChIKey of 2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)benzoyl azide?
The InChIKey is IZKHQGKVNNQAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4O2/c1-3-8(2)18-21-7-11-9(12(14)15)5-4-6-10(11)13(20)17-19-16/h4-6,12H,3,7H2,1-2H3.
What are the key properties of 2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)benzoyl azide?
2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)benzoyl azide has a molecular weight of 296.28 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)benzoyl azide is sourced from PubChem (CID 118459622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).