2-[4-chloro-2-[3-(trifluoromethyl)phenoxy]phenyl]ethanimidoyl azide

C15H10ClF3N4O — CID 54158772

IUPAC2-[4-chloro-2-[3-(trifluoromethyl)phenoxy]phenyl]ethanimidoyl azide
SMILES[H]/N=C(/Cc1ccc(Cl)cc1Oc1cccc(C(F)(F)F)c1)N=[N+]=[N-]
InChIInChI=1S/C15H10ClF3N4O/c16-11-5-4-9(6-14(20)22-23-21)13(8-11)24-12-3-1-2-10(7-12)15(17,18)19/h1-5,7-8,20H,6H2/b20-14-
InChIKeyZWBRJFHVIWMNDA-ZHZULCJRSA-N
MW354.72 g/mol
LogP5.98
Rot. Bonds4

About 2-[4-chloro-2-[3-(trifluoromethyl)phenoxy]phenyl]ethanimidoyl azide

2-[4-chloro-2-[3-(trifluoromethyl)phenoxy]phenyl]ethanimidoyl azide (PubChem CID 54158772) has the molecular formula C15H10ClF3N4O and a molecular weight of 354.72 g/mol. Its IUPAC name is 2-[4-chloro-2-[3-(trifluoromethyl)phenoxy]phenyl]ethanimidoyl azide.

Molecular Properties

Compound Name2-[4-chloro-2-[3-(trifluoromethyl)phenoxy]phenyl]ethanimidoyl azide
PubChem CID54158772
Molecular FormulaC15H10ClF3N4O
Molecular Weight354.72 g/mol
Exact Mass354.05
IUPAC Name2-[4-chloro-2-[3-(trifluoromethyl)phenoxy]phenyl]ethanimidoyl azide
SMILES[H]/N=C(/Cc1ccc(Cl)cc1Oc1cccc(C(F)(F)F)c1)N=[N+]=[N-]
InChIInChI=1S/C15H10ClF3N4O/c16-11-5-4-9(6-14(20)22-23-21)13(8-11)24-12-3-1-2-10(7-12)15(17,18)19/h1-5,7-8,20H,6H2/b20-14-
InChIKeyZWBRJFHVIWMNDA-ZHZULCJRSA-N
XLogP5.98
TPSA81.84 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.72
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[3-(trifluoromethyl)phenoxy]phenyl]ethanimidoyl azide?
The IUPAC name of 2-[4-chloro-2-[3-(trifluoromethyl)phenoxy]phenyl]ethanimidoyl azide (CID 54158772) is 2-[4-chloro-2-[3-(trifluoromethyl)phenoxy]phenyl]ethanimidoyl azide.
What is the SMILES notation for 2-[4-chloro-2-[3-(trifluoromethyl)phenoxy]phenyl]ethanimidoyl azide?
The canonical SMILES for 2-[4-chloro-2-[3-(trifluoromethyl)phenoxy]phenyl]ethanimidoyl azide is [H]/N=C(/Cc1ccc(Cl)cc1Oc1cccc(C(F)(F)F)c1)N=[N+]=[N-].
What is the InChIKey of 2-[4-chloro-2-[3-(trifluoromethyl)phenoxy]phenyl]ethanimidoyl azide?
The InChIKey is ZWBRJFHVIWMNDA-ZHZULCJRSA-N. The full InChI is InChI=1S/C15H10ClF3N4O/c16-11-5-4-9(6-14(20)22-23-21)13(8-11)24-12-3-1-2-10(7-12)15(17,18)19/h1-5,7-8,20H,6H2/b20-14-.
What are the key properties of 2-[4-chloro-2-[3-(trifluoromethyl)phenoxy]phenyl]ethanimidoyl azide?
2-[4-chloro-2-[3-(trifluoromethyl)phenoxy]phenyl]ethanimidoyl azide has a molecular weight of 354.72 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[3-(trifluoromethyl)phenoxy]phenyl]ethanimidoyl azide is sourced from PubChem (CID 54158772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).