1-(2,4-dinitrophenyl)-N-[(Z)-3,3,4,4,4-pentafluoro-1-phenylbut-1-en-2-yl]methanimine

C17H10F5N3O4 — CID 11154230

IUPAC1-(2,4-dinitrophenyl)-N-[(Z)-3,3,4,4,4-pentafluoro-1-phenylbut-1-en-2-yl]methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/C(=C\c2ccccc2)C(F)(F)C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C17H10F5N3O4/c18-16(19,17(20,21)22)15(8-11-4-2-1-3-5-11)23-10-12-6-7-13(24(26)27)9-14(12)25(28)29/h1-10H/b15-8-,23-10+
InChIKeyDAZQQNLKUXARPP-WTRRTPMQSA-N
MW415.27 g/mol
LogP5.16
Rot. Bonds6

About 1-(2,4-dinitrophenyl)-N-[(Z)-3,3,4,4,4-pentafluoro-1-phenylbut-1-en-2-yl]methanimine

1-(2,4-dinitrophenyl)-N-[(Z)-3,3,4,4,4-pentafluoro-1-phenylbut-1-en-2-yl]methanimine (PubChem CID 11154230) has the molecular formula C17H10F5N3O4 and a molecular weight of 415.27 g/mol. Its IUPAC name is 1-(2,4-dinitrophenyl)-N-[(Z)-3,3,4,4,4-pentafluoro-1-phenylbut-1-en-2-yl]methanimine.

Molecular Properties

Compound Name1-(2,4-dinitrophenyl)-N-[(Z)-3,3,4,4,4-pentafluoro-1-phenylbut-1-en-2-yl]methanimine
PubChem CID11154230
Molecular FormulaC17H10F5N3O4
Molecular Weight415.27 g/mol
Exact Mass415.06
IUPAC Name1-(2,4-dinitrophenyl)-N-[(Z)-3,3,4,4,4-pentafluoro-1-phenylbut-1-en-2-yl]methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/C(=C\c2ccccc2)C(F)(F)C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C17H10F5N3O4/c18-16(19,17(20,21)22)15(8-11-4-2-1-3-5-11)23-10-12-6-7-13(24(26)27)9-14(12)25(28)29/h1-10H/b15-8-,23-10+
InChIKeyDAZQQNLKUXARPP-WTRRTPMQSA-N
XLogP5.16
TPSA98.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.27
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[(2,4-dinitrophenyl)methylideneamino]-4,4,5,5,5-pentafluoropent-2-enenitrile
CID 102206781
2-[(2,4-dinitrophenyl)methylideneamino]phenol
CID 102417808
N-[(E)-(2,4-dinitrophenyl)methylideneamino]-N-phenylaniline
CID 139085698
1-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2,4-dinitrobenzene
CID 6106908
1-(2-bromoethenyl)-2,4-dinitrobenzene
CID 73297332
2-[2-[(2,4-dinitrophenyl)methylidene]hydrazinyl]propanoate
CID 57371508
5-nitro-2-(2-phenylethenyl)aniline;2,4,6-trinitrophenol
CID 2749348
2,4-dinitro-N-(2,2,2-trifluoroethyl)aniline
CID 54929661
2-nitro-1-[(E)-2-phenylethenyl]-4-(trifluoromethyl)benzene
CID 171364975
3-(2,4-dinitroanilino)-2,2-difluoropropan-1-ol
CID 104858610
N-[(Z)-(2,4-dinitrophenyl)methylideneamino]-2-[(4-nitrobenzoyl)amino]benzamide
CID 126004226
N-(benzhydrylideneamino)-2,4-dinitroaniline
CID 139071012

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitrophenyl)-N-[(Z)-3,3,4,4,4-pentafluoro-1-phenylbut-1-en-2-yl]methanimine?
The IUPAC name of 1-(2,4-dinitrophenyl)-N-[(Z)-3,3,4,4,4-pentafluoro-1-phenylbut-1-en-2-yl]methanimine (CID 11154230) is 1-(2,4-dinitrophenyl)-N-[(Z)-3,3,4,4,4-pentafluoro-1-phenylbut-1-en-2-yl]methanimine.
What is the SMILES notation for 1-(2,4-dinitrophenyl)-N-[(Z)-3,3,4,4,4-pentafluoro-1-phenylbut-1-en-2-yl]methanimine?
The canonical SMILES for 1-(2,4-dinitrophenyl)-N-[(Z)-3,3,4,4,4-pentafluoro-1-phenylbut-1-en-2-yl]methanimine is O=[N+]([O-])c1ccc(/C=N/C(=C\c2ccccc2)C(F)(F)C(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(2,4-dinitrophenyl)-N-[(Z)-3,3,4,4,4-pentafluoro-1-phenylbut-1-en-2-yl]methanimine?
The InChIKey is DAZQQNLKUXARPP-WTRRTPMQSA-N. The full InChI is InChI=1S/C17H10F5N3O4/c18-16(19,17(20,21)22)15(8-11-4-2-1-3-5-11)23-10-12-6-7-13(24(26)27)9-14(12)25(28)29/h1-10H/b15-8-,23-10+.
What are the key properties of 1-(2,4-dinitrophenyl)-N-[(Z)-3,3,4,4,4-pentafluoro-1-phenylbut-1-en-2-yl]methanimine?
1-(2,4-dinitrophenyl)-N-[(Z)-3,3,4,4,4-pentafluoro-1-phenylbut-1-en-2-yl]methanimine has a molecular weight of 415.27 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitrophenyl)-N-[(Z)-3,3,4,4,4-pentafluoro-1-phenylbut-1-en-2-yl]methanimine is sourced from PubChem (CID 11154230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).