[(1-amino-2-naphthalen-1-ylethylidene)amino] 4-fluorobenzoate

C19H15FN2O2 — CID 2225601

IUPAC[(1-amino-2-naphthalen-1-ylethylidene)amino] 4-fluorobenzoate
SMILESNC(Cc1cccc2ccccc12)=NOC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H15FN2O2/c20-16-10-8-14(9-11-16)19(23)24-22-18(21)12-15-6-3-5-13-4-1-2-7-17(13)15/h1-11H,12H2,(H2,21,22)
InChIKeyOCEQNEAPUCAHGF-UHFFFAOYSA-N
MW322.34 g/mol
LogP3.65
Rot. Bonds4

About [(1-amino-2-naphthalen-1-ylethylidene)amino] 4-fluorobenzoate

[(1-amino-2-naphthalen-1-ylethylidene)amino] 4-fluorobenzoate (PubChem CID 2225601) has the molecular formula C19H15FN2O2 and a molecular weight of 322.34 g/mol. Its IUPAC name is [(1-amino-2-naphthalen-1-ylethylidene)amino] 4-fluorobenzoate.

Molecular Properties

Compound Name[(1-amino-2-naphthalen-1-ylethylidene)amino] 4-fluorobenzoate
PubChem CID2225601
Molecular FormulaC19H15FN2O2
Molecular Weight322.34 g/mol
Exact Mass322.11
IUPAC Name[(1-amino-2-naphthalen-1-ylethylidene)amino] 4-fluorobenzoate
SMILESNC(Cc1cccc2ccccc12)=NOC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H15FN2O2/c20-16-10-8-14(9-11-16)19(23)24-22-18(21)12-15-6-3-5-13-4-1-2-7-17(13)15/h1-11H,12H2,(H2,21,22)
InChIKeyOCEQNEAPUCAHGF-UHFFFAOYSA-N
XLogP3.65
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 53.65
H-Bond Donors ≤ 51
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': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1-amino-2-naphthalen-1-ylethylidene)amino] 3-phenylpropanoate
CID 3700109
[(1-amino-2-naphthalen-1-ylethylidene)amino] cyclohexanecarboxylate
CID 3815100
[(E)-[2-(4-acetamidophenyl)-1-aminoethylidene]amino] 4-fluorobenzoate
CID 100802202
[(E)-(1-amino-2-naphthalen-1-ylethylidene)amino] (2S)-2-phenylbutanoate
CID 6600746
[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-naphthalen-1-ylacetate
CID 135491630
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-chlorobenzoate
CID 19292058
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate
CID 8847651
[2-(4-fluorophenyl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 2558914
carbamic acid;naphthalen-1-ylmethanol
CID 71402043
[(E)-(2-phenyl-1-thiophen-2-ylethylidene)amino] 4-fluorobenzoate
CID 126057621
tetrakis(2-naphthalen-1-ylacetic acid);samarium
CID 175232376
[[amino(pyridin-3-yl)methylidene]amino] 4-fluorobenzoate
CID 2877109

Frequently Asked Questions

What is the IUPAC name of [(1-amino-2-naphthalen-1-ylethylidene)amino] 4-fluorobenzoate?
The IUPAC name of [(1-amino-2-naphthalen-1-ylethylidene)amino] 4-fluorobenzoate (CID 2225601) is [(1-amino-2-naphthalen-1-ylethylidene)amino] 4-fluorobenzoate.
What is the SMILES notation for [(1-amino-2-naphthalen-1-ylethylidene)amino] 4-fluorobenzoate?
The canonical SMILES for [(1-amino-2-naphthalen-1-ylethylidene)amino] 4-fluorobenzoate is NC(Cc1cccc2ccccc12)=NOC(=O)c1ccc(F)cc1.
What is the InChIKey of [(1-amino-2-naphthalen-1-ylethylidene)amino] 4-fluorobenzoate?
The InChIKey is OCEQNEAPUCAHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O2/c20-16-10-8-14(9-11-16)19(23)24-22-18(21)12-15-6-3-5-13-4-1-2-7-17(13)15/h1-11H,12H2,(H2,21,22).
What are the key properties of [(1-amino-2-naphthalen-1-ylethylidene)amino] 4-fluorobenzoate?
[(1-amino-2-naphthalen-1-ylethylidene)amino] 4-fluorobenzoate has a molecular weight of 322.34 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-amino-2-naphthalen-1-ylethylidene)amino] 4-fluorobenzoate is sourced from PubChem (CID 2225601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).