3-hydroxy-3-naphthalen-1-yl-N'-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanimidamide

C21H18F3N3O — CID 118714227

IUPAC3-hydroxy-3-naphthalen-1-yl-N'-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanimidamide
SMILESN/C(CC(O)c1cccc2ccccc12)=N\N=C\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18F3N3O/c22-21(23,24)16-10-8-14(9-11-16)13-26-27-20(25)12-19(28)18-7-3-5-15-4-1-2-6-17(15)18/h1-11,13,19,28H,12H2,(H2,25,27)/b26-13+
InChIKeyNYNSUHUTAXUURV-LGJNPRDNSA-N
MW385.39 g/mol
LogP4.67
Rot. Bonds5

About 3-hydroxy-3-naphthalen-1-yl-N'-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanimidamide

3-hydroxy-3-naphthalen-1-yl-N'-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanimidamide (PubChem CID 118714227) has the molecular formula C21H18F3N3O and a molecular weight of 385.39 g/mol. Its IUPAC name is 3-hydroxy-3-naphthalen-1-yl-N'-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanimidamide.

Molecular Properties

Compound Name3-hydroxy-3-naphthalen-1-yl-N'-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanimidamide
PubChem CID118714227
Molecular FormulaC21H18F3N3O
Molecular Weight385.39 g/mol
Exact Mass385.14
IUPAC Name3-hydroxy-3-naphthalen-1-yl-N'-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanimidamide
SMILESN/C(CC(O)c1cccc2ccccc12)=N\N=C\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18F3N3O/c22-21(23,24)16-10-8-14(9-11-16)13-26-27-20(25)12-19(28)18-7-3-5-15-4-1-2-6-17(15)18/h1-11,13,19,28H,12H2,(H2,25,27)/b26-13+
InChIKeyNYNSUHUTAXUURV-LGJNPRDNSA-N
XLogP4.67
TPSA70.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-naphthalen-1-yl-N'-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanimidamide?
The IUPAC name of 3-hydroxy-3-naphthalen-1-yl-N'-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanimidamide (CID 118714227) is 3-hydroxy-3-naphthalen-1-yl-N'-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanimidamide.
What is the SMILES notation for 3-hydroxy-3-naphthalen-1-yl-N'-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanimidamide?
The canonical SMILES for 3-hydroxy-3-naphthalen-1-yl-N'-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanimidamide is N/C(CC(O)c1cccc2ccccc12)=N\N=C\c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-hydroxy-3-naphthalen-1-yl-N'-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanimidamide?
The InChIKey is NYNSUHUTAXUURV-LGJNPRDNSA-N. The full InChI is InChI=1S/C21H18F3N3O/c22-21(23,24)16-10-8-14(9-11-16)13-26-27-20(25)12-19(28)18-7-3-5-15-4-1-2-6-17(15)18/h1-11,13,19,28H,12H2,(H2,25,27)/b26-13+.
What are the key properties of 3-hydroxy-3-naphthalen-1-yl-N'-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanimidamide?
3-hydroxy-3-naphthalen-1-yl-N'-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanimidamide has a molecular weight of 385.39 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-naphthalen-1-yl-N'-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanimidamide is sourced from PubChem (CID 118714227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).