N-[amino(phenyl)methylidene]-4-formyl-N'-[1-[2-hydroxy-4-(trifluoromethyl)phenyl]ethenyl]benzenecarboximidamide

C24H18F3N3O2 — CID 88997763

IUPACN-[amino(phenyl)methylidene]-4-formyl-N'-[1-[2-hydroxy-4-(trifluoromethyl)phenyl]ethenyl]benzenecarboximidamide
SMILESC=C(/N=C(\N=C(/N)c1ccccc1)c1ccc(C=O)cc1)c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C24H18F3N3O2/c1-15(20-12-11-19(13-21(20)32)24(25,26)27)29-23(18-9-7-16(14-31)8-10-18)30-22(28)17-5-3-2-4-6-17/h2-14,32H,1H2,(H2,28,29,30)
InChIKeyBWEKWXHYEYXLEF-UHFFFAOYSA-N
MW437.42 g/mol
LogP5.05
Rot. Bonds5

About N-[amino(phenyl)methylidene]-4-formyl-N'-[1-[2-hydroxy-4-(trifluoromethyl)phenyl]ethenyl]benzenecarboximidamide

N-[amino(phenyl)methylidene]-4-formyl-N'-[1-[2-hydroxy-4-(trifluoromethyl)phenyl]ethenyl]benzenecarboximidamide (PubChem CID 88997763) has the molecular formula C24H18F3N3O2 and a molecular weight of 437.42 g/mol. Its IUPAC name is N-[amino(phenyl)methylidene]-4-formyl-N'-[1-[2-hydroxy-4-(trifluoromethyl)phenyl]ethenyl]benzenecarboximidamide.

Molecular Properties

Compound NameN-[amino(phenyl)methylidene]-4-formyl-N'-[1-[2-hydroxy-4-(trifluoromethyl)phenyl]ethenyl]benzenecarboximidamide
PubChem CID88997763
Molecular FormulaC24H18F3N3O2
Molecular Weight437.42 g/mol
Exact Mass437.14
IUPAC NameN-[amino(phenyl)methylidene]-4-formyl-N'-[1-[2-hydroxy-4-(trifluoromethyl)phenyl]ethenyl]benzenecarboximidamide
SMILESC=C(/N=C(\N=C(/N)c1ccccc1)c1ccc(C=O)cc1)c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C24H18F3N3O2/c1-15(20-12-11-19(13-21(20)32)24(25,26)27)29-23(18-9-7-16(14-31)8-10-18)30-22(28)17-5-3-2-4-6-17/h2-14,32H,1H2,(H2,28,29,30)
InChIKeyBWEKWXHYEYXLEF-UHFFFAOYSA-N
XLogP5.05
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.42
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(1-hydroxyethenyl)-5-(trifluoromethyl)phenol
CID 162619024
2-[2-hydroxy-4-(trifluoromethyl)benzoyl]benzoic acid
CID 171830769
1-(1-phenylethenyl)-4-(trifluoromethyl)benzene
CID 10634268
3-carbazol-9-yl-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide
CID 88979108
benzenesulfonyl 2-hydroxy-4-(trifluoromethyl)benzoate
CID 141476658
3-(trifluoromethyl)benzaldehyde;3-(trifluoromethyl)benzamide;chloride
CID 157401586
2-ethenyl-4-(trifluoromethyl)benzoic acid
CID 154659502
2-[(1Z)-1,4-diamino-2-methyl-3-(methylideneamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol
CID 172621325
N'-[N-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-oxoprop-1-en-2-yl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 89036030
benzaldehyde;2-hydroxy-4-prop-2-enoylbenzoic acid
CID 175045349
4-(trifluoromethyl)phthalaldehyde
CID 23496648
4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 53329765

Frequently Asked Questions

What is the IUPAC name of N-[amino(phenyl)methylidene]-4-formyl-N'-[1-[2-hydroxy-4-(trifluoromethyl)phenyl]ethenyl]benzenecarboximidamide?
The IUPAC name of N-[amino(phenyl)methylidene]-4-formyl-N'-[1-[2-hydroxy-4-(trifluoromethyl)phenyl]ethenyl]benzenecarboximidamide (CID 88997763) is N-[amino(phenyl)methylidene]-4-formyl-N'-[1-[2-hydroxy-4-(trifluoromethyl)phenyl]ethenyl]benzenecarboximidamide.
What is the SMILES notation for N-[amino(phenyl)methylidene]-4-formyl-N'-[1-[2-hydroxy-4-(trifluoromethyl)phenyl]ethenyl]benzenecarboximidamide?
The canonical SMILES for N-[amino(phenyl)methylidene]-4-formyl-N'-[1-[2-hydroxy-4-(trifluoromethyl)phenyl]ethenyl]benzenecarboximidamide is C=C(/N=C(\N=C(/N)c1ccccc1)c1ccc(C=O)cc1)c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of N-[amino(phenyl)methylidene]-4-formyl-N'-[1-[2-hydroxy-4-(trifluoromethyl)phenyl]ethenyl]benzenecarboximidamide?
The InChIKey is BWEKWXHYEYXLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O2/c1-15(20-12-11-19(13-21(20)32)24(25,26)27)29-23(18-9-7-16(14-31)8-10-18)30-22(28)17-5-3-2-4-6-17/h2-14,32H,1H2,(H2,28,29,30).
What are the key properties of N-[amino(phenyl)methylidene]-4-formyl-N'-[1-[2-hydroxy-4-(trifluoromethyl)phenyl]ethenyl]benzenecarboximidamide?
N-[amino(phenyl)methylidene]-4-formyl-N'-[1-[2-hydroxy-4-(trifluoromethyl)phenyl]ethenyl]benzenecarboximidamide has a molecular weight of 437.42 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino(phenyl)methylidene]-4-formyl-N'-[1-[2-hydroxy-4-(trifluoromethyl)phenyl]ethenyl]benzenecarboximidamide is sourced from PubChem (CID 88997763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).