N-[(Z)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline

C22H13F7N4O6 — CID 6245798

About N-[(Z)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline

N-[(Z)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline (PubChem CID 6245798) has the molecular formula C22H13F7N4O6 and a molecular weight of 562.35 g/mol. Its IUPAC name is N-[(Z)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: N-[(Z)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline
• PubChem CID: 6245798
• Molecular Formula: C22H13F7N4O6
• Molecular Weight: 562.35 g/mol
• Exact Mass: 562.07
• IUPAC Name: N-[(Z)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline
• SMILES: CCOc1cc(/C=N\Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C22H13F7N4O6/c1-2-38-15-7-10(3-5-14(15)39-13-6-4-11(32(34)35)8-12(13)33(36)37)9-30-31-21-19(25)17(23)16(22(27,28)29)18(24)20(21)26/h3-9,31H,2H2,1H3/b30-9-
• InChIKey: FTGSSACAJBHNDH-LZWSGYTISA-N
• XLogP: 6.72
• TPSA: 129.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.35
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline?

The IUPAC name of N-[(Z)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline (CID 6245798) is N-[(Z)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline.

What is the SMILES notation for N-[(Z)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline?

The canonical SMILES for N-[(Z)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline is CCOc1cc(/C=N\Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of N-[(Z)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline?

The InChIKey is FTGSSACAJBHNDH-LZWSGYTISA-N. The full InChI is InChI=1S/C22H13F7N4O6/c1-2-38-15-7-10(3-5-14(15)39-13-6-4-11(32(34)35)8-12(13)33(36)37)9-30-31-21-19(25)17(23)16(22(27,28)29)18(24)20(21)26/h3-9,31H,2H2,1H3/b30-9-.

What are the key properties of N-[(Z)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline?

N-[(Z)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline has a molecular weight of 562.35 g/mol, XLogP of 6.72, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 6245798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).