(2-carboxy-2-phenylethylidene)-(4-fluorophenyl)-methylazanium

C16H15FNO2+ — CID 123946325

IUPAC(2-carboxy-2-phenylethylidene)-(4-fluorophenyl)-methylazanium
SMILESC/[N+](=C\C(C(=O)O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C16H14FNO2/c1-18(14-9-7-13(17)8-10-14)11-15(16(19)20)12-5-3-2-4-6-12/h2-11,15H,1H3/p+1/b18-11+
InChIKeyJUJJEUBTPBZKGO-WOJGMQOQSA-O
MW272.30 g/mol
LogP3.04
Rot. Bonds4

About (2-carboxy-2-phenylethylidene)-(4-fluorophenyl)-methylazanium

(2-carboxy-2-phenylethylidene)-(4-fluorophenyl)-methylazanium (PubChem CID 123946325) has the molecular formula C16H15FNO2+ and a molecular weight of 272.30 g/mol. Its IUPAC name is (2-carboxy-2-phenylethylidene)-(4-fluorophenyl)-methylazanium.

Molecular Properties

Compound Name(2-carboxy-2-phenylethylidene)-(4-fluorophenyl)-methylazanium
PubChem CID123946325
Molecular FormulaC16H15FNO2+
Molecular Weight272.30 g/mol
Exact Mass272.11
IUPAC Name(2-carboxy-2-phenylethylidene)-(4-fluorophenyl)-methylazanium
SMILESC/[N+](=C\C(C(=O)O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C16H14FNO2/c1-18(14-9-7-13(17)8-10-14)11-15(16(19)20)12-5-3-2-4-6-12/h2-11,15H,1H3/p+1/b18-11+
InChIKeyJUJJEUBTPBZKGO-WOJGMQOQSA-O
XLogP3.04
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-carboxy-2-phenylethylidene)-(4-fluorophenyl)-methylazanium?
The IUPAC name of (2-carboxy-2-phenylethylidene)-(4-fluorophenyl)-methylazanium (CID 123946325) is (2-carboxy-2-phenylethylidene)-(4-fluorophenyl)-methylazanium.
What is the SMILES notation for (2-carboxy-2-phenylethylidene)-(4-fluorophenyl)-methylazanium?
The canonical SMILES for (2-carboxy-2-phenylethylidene)-(4-fluorophenyl)-methylazanium is C/[N+](=C\C(C(=O)O)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of (2-carboxy-2-phenylethylidene)-(4-fluorophenyl)-methylazanium?
The InChIKey is JUJJEUBTPBZKGO-WOJGMQOQSA-O. The full InChI is InChI=1S/C16H14FNO2/c1-18(14-9-7-13(17)8-10-14)11-15(16(19)20)12-5-3-2-4-6-12/h2-11,15H,1H3/p+1/b18-11+.
What are the key properties of (2-carboxy-2-phenylethylidene)-(4-fluorophenyl)-methylazanium?
(2-carboxy-2-phenylethylidene)-(4-fluorophenyl)-methylazanium has a molecular weight of 272.30 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carboxy-2-phenylethylidene)-(4-fluorophenyl)-methylazanium is sourced from PubChem (CID 123946325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).