(2,3,3,3-tetrafluoro-2-phosphanylpropyl) (NE,1E)-N-[1-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]ethylidene]ethanehydrazonate

C15H17F7N3OPS — CID 130310029

About (2,3,3,3-tetrafluoro-2-phosphanylpropyl) (NE,1E)-N-[1-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]ethylidene]ethanehydrazonate

(2,3,3,3-tetrafluoro-2-phosphanylpropyl) (NE,1E)-N-[1-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]ethylidene]ethanehydrazonate (PubChem CID 130310029) has the molecular formula C15H17F7N3OPS and a molecular weight of 451.35 g/mol. Its IUPAC name is (2,3,3,3-tetrafluoro-2-phosphanylpropyl) (NE,1E)-N-[1-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]ethylidene]ethanehydrazonate.

Molecular Properties

• Compound Name: (2,3,3,3-tetrafluoro-2-phosphanylpropyl) (NE,1E)-N-[1-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]ethylidene]ethanehydrazonate
• PubChem CID: 130310029
• Molecular Formula: C15H17F7N3OPS
• Molecular Weight: 451.35 g/mol
• Exact Mass: 451.07
• IUPAC Name: (2,3,3,3-tetrafluoro-2-phosphanylpropyl) (NE,1E)-N-[1-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]ethylidene]ethanehydrazonate
• SMILES: CCSc1cc(C(F)(F)F)cnc1/C(C)=N/N=C(\C)OCC(F)(P)C(F)(F)F
• InChI: InChI=1S/C15H17F7N3OPS/c1-4-28-11-5-10(14(17,18)19)6-23-12(11)8(2)24-25-9(3)26-7-13(16,27)15(20,21)22/h5-6H,4,7,27H2,1-3H3/b24-8+,25-9+
• InChIKey: GYNKHCODTHPHRL-IQEGOQEASA-N
• XLogP: 5.47
• TPSA: 46.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.35
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,3,3-tetrafluoro-2-phosphanylpropyl) (NE,1E)-N-[1-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]ethylidene]ethanehydrazonate?

The IUPAC name of (2,3,3,3-tetrafluoro-2-phosphanylpropyl) (NE,1E)-N-[1-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]ethylidene]ethanehydrazonate (CID 130310029) is (2,3,3,3-tetrafluoro-2-phosphanylpropyl) (NE,1E)-N-[1-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]ethylidene]ethanehydrazonate.

What is the SMILES notation for (2,3,3,3-tetrafluoro-2-phosphanylpropyl) (NE,1E)-N-[1-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]ethylidene]ethanehydrazonate?

The canonical SMILES for (2,3,3,3-tetrafluoro-2-phosphanylpropyl) (NE,1E)-N-[1-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]ethylidene]ethanehydrazonate is CCSc1cc(C(F)(F)F)cnc1/C(C)=N/N=C(\C)OCC(F)(P)C(F)(F)F.

What is the InChIKey of (2,3,3,3-tetrafluoro-2-phosphanylpropyl) (NE,1E)-N-[1-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]ethylidene]ethanehydrazonate?

The InChIKey is GYNKHCODTHPHRL-IQEGOQEASA-N. The full InChI is InChI=1S/C15H17F7N3OPS/c1-4-28-11-5-10(14(17,18)19)6-23-12(11)8(2)24-25-9(3)26-7-13(16,27)15(20,21)22/h5-6H,4,7,27H2,1-3H3/b24-8+,25-9+.

What are the key properties of (2,3,3,3-tetrafluoro-2-phosphanylpropyl) (NE,1E)-N-[1-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]ethylidene]ethanehydrazonate?

(2,3,3,3-tetrafluoro-2-phosphanylpropyl) (NE,1E)-N-[1-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]ethylidene]ethanehydrazonate has a molecular weight of 451.35 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,3,3-tetrafluoro-2-phosphanylpropyl) (NE,1E)-N-[1-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]ethylidene]ethanehydrazonate is sourced from PubChem (CID 130310029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).