1-[4-(azidomethyl)phenyl]-4,4,4-trifluorobutane-1,3-dione

C11H8F3N3O2 — CID 59652626

IUPAC1-[4-(azidomethyl)phenyl]-4,4,4-trifluorobutane-1,3-dione
SMILES[N-]=[N+]=NCc1ccc(C(=O)CC(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H8F3N3O2/c12-11(13,14)10(19)5-9(18)8-3-1-7(2-4-8)6-16-17-15/h1-4H,5-6H2
InChIKeyHUIRZAIQNPLLJM-UHFFFAOYSA-N
MW271.20 g/mol
LogP3.20
Rot. Bonds5

About 1-[4-(azidomethyl)phenyl]-4,4,4-trifluorobutane-1,3-dione

1-[4-(azidomethyl)phenyl]-4,4,4-trifluorobutane-1,3-dione (PubChem CID 59652626) has the molecular formula C11H8F3N3O2 and a molecular weight of 271.20 g/mol. Its IUPAC name is 1-[4-(azidomethyl)phenyl]-4,4,4-trifluorobutane-1,3-dione.

Molecular Properties

Compound Name1-[4-(azidomethyl)phenyl]-4,4,4-trifluorobutane-1,3-dione
PubChem CID59652626
Molecular FormulaC11H8F3N3O2
Molecular Weight271.20 g/mol
Exact Mass271.06
IUPAC Name1-[4-(azidomethyl)phenyl]-4,4,4-trifluorobutane-1,3-dione
SMILES[N-]=[N+]=NCc1ccc(C(=O)CC(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H8F3N3O2/c12-11(13,14)10(19)5-9(18)8-3-1-7(2-4-8)6-16-17-15/h1-4H,5-6H2
InChIKeyHUIRZAIQNPLLJM-UHFFFAOYSA-N
XLogP3.20
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 53.20
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(azidomethyl)phenyl]-4,4,4-trifluorobutane-1,3-dione?
The IUPAC name of 1-[4-(azidomethyl)phenyl]-4,4,4-trifluorobutane-1,3-dione (CID 59652626) is 1-[4-(azidomethyl)phenyl]-4,4,4-trifluorobutane-1,3-dione.
What is the SMILES notation for 1-[4-(azidomethyl)phenyl]-4,4,4-trifluorobutane-1,3-dione?
The canonical SMILES for 1-[4-(azidomethyl)phenyl]-4,4,4-trifluorobutane-1,3-dione is [N-]=[N+]=NCc1ccc(C(=O)CC(=O)C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(azidomethyl)phenyl]-4,4,4-trifluorobutane-1,3-dione?
The InChIKey is HUIRZAIQNPLLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2/c12-11(13,14)10(19)5-9(18)8-3-1-7(2-4-8)6-16-17-15/h1-4H,5-6H2.
What are the key properties of 1-[4-(azidomethyl)phenyl]-4,4,4-trifluorobutane-1,3-dione?
1-[4-(azidomethyl)phenyl]-4,4,4-trifluorobutane-1,3-dione has a molecular weight of 271.20 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azidomethyl)phenyl]-4,4,4-trifluorobutane-1,3-dione is sourced from PubChem (CID 59652626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).