[2-[3,5-bis(trifluoromethyl)phenoxy]-4-cyanoimino-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]cyanamide

C23H9F9N4O2 — CID 89281139

About [2-[3,5-bis(trifluoromethyl)phenoxy]-4-cyanoimino-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]cyanamide

[2-[3,5-bis(trifluoromethyl)phenoxy]-4-cyanoimino-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]cyanamide (PubChem CID 89281139) has the molecular formula C23H9F9N4O2 and a molecular weight of 544.33 g/mol. Its IUPAC name is [2-[3,5-bis(trifluoromethyl)phenoxy]-4-cyanoimino-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]cyanamide.

Molecular Properties

• Compound Name: [2-[3,5-bis(trifluoromethyl)phenoxy]-4-cyanoimino-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]cyanamide
• PubChem CID: 89281139
• Molecular Formula: C23H9F9N4O2
• Molecular Weight: 544.33 g/mol
• Exact Mass: 544.06
• IUPAC Name: [2-[3,5-bis(trifluoromethyl)phenoxy]-4-cyanoimino-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]cyanamide
• SMILES: N#C/N=C1\C=C(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)/C(=N/C#N)C=C1Oc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C23H9F9N4O2/c24-21(25,26)12-2-1-3-15(5-12)37-19-8-18(36-11-34)20(9-17(19)35-10-33)38-16-6-13(22(27,28)29)4-14(7-16)23(30,31)32/h1-9H/b35-17+,36-18+
• InChIKey: YUVSSYNJIOKVTR-PKRYOZTKSA-N
• XLogP: 6.83
• TPSA: 90.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.33
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3,5-bis(trifluoromethyl)phenoxy]-4-cyanoimino-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]cyanamide?

The IUPAC name of [2-[3,5-bis(trifluoromethyl)phenoxy]-4-cyanoimino-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]cyanamide (CID 89281139) is [2-[3,5-bis(trifluoromethyl)phenoxy]-4-cyanoimino-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]cyanamide.

What is the SMILES notation for [2-[3,5-bis(trifluoromethyl)phenoxy]-4-cyanoimino-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]cyanamide?

The canonical SMILES for [2-[3,5-bis(trifluoromethyl)phenoxy]-4-cyanoimino-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]cyanamide is N#C/N=C1\C=C(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)/C(=N/C#N)C=C1Oc1cccc(C(F)(F)F)c1.

What is the InChIKey of [2-[3,5-bis(trifluoromethyl)phenoxy]-4-cyanoimino-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]cyanamide?

The InChIKey is YUVSSYNJIOKVTR-PKRYOZTKSA-N. The full InChI is InChI=1S/C23H9F9N4O2/c24-21(25,26)12-2-1-3-15(5-12)37-19-8-18(36-11-34)20(9-17(19)35-10-33)38-16-6-13(22(27,28)29)4-14(7-16)23(30,31)32/h1-9H/b35-17+,36-18+.

What are the key properties of [2-[3,5-bis(trifluoromethyl)phenoxy]-4-cyanoimino-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]cyanamide?

[2-[3,5-bis(trifluoromethyl)phenoxy]-4-cyanoimino-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]cyanamide has a molecular weight of 544.33 g/mol, XLogP of 6.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3,5-bis(trifluoromethyl)phenoxy]-4-cyanoimino-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]cyanamide is sourced from PubChem (CID 89281139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).