3-(4-fluorobenzenecarboximidoyl)-4-(methylamino)benzoic acid

C15H13FN2O2 — CID 88569484

IUPAC3-(4-fluorobenzenecarboximidoyl)-4-(methylamino)benzoic acid
SMILES[H]/N=C(\c1ccc(F)cc1)c1cc(C(=O)O)ccc1NC
InChIInChI=1S/C15H13FN2O2/c1-18-13-7-4-10(15(19)20)8-12(13)14(17)9-2-5-11(16)6-3-9/h2-8,17-18H,1H3,(H,19,20)/b17-14+
InChIKeyNZSUTMCZYUYKEN-SAPNQHFASA-N
MW272.28 g/mol
LogP2.98
Rot. Bonds4

About 3-(4-fluorobenzenecarboximidoyl)-4-(methylamino)benzoic acid

3-(4-fluorobenzenecarboximidoyl)-4-(methylamino)benzoic acid (PubChem CID 88569484) has the molecular formula C15H13FN2O2 and a molecular weight of 272.28 g/mol. Its IUPAC name is 3-(4-fluorobenzenecarboximidoyl)-4-(methylamino)benzoic acid.

Molecular Properties

Compound Name3-(4-fluorobenzenecarboximidoyl)-4-(methylamino)benzoic acid
PubChem CID88569484
Molecular FormulaC15H13FN2O2
Molecular Weight272.28 g/mol
Exact Mass272.10
IUPAC Name3-(4-fluorobenzenecarboximidoyl)-4-(methylamino)benzoic acid
SMILES[H]/N=C(\c1ccc(F)cc1)c1cc(C(=O)O)ccc1NC
InChIInChI=1S/C15H13FN2O2/c1-18-13-7-4-10(15(19)20)8-12(13)14(17)9-2-5-11(16)6-3-9/h2-8,17-18H,1H3,(H,19,20)/b17-14+
InChIKeyNZSUTMCZYUYKEN-SAPNQHFASA-N
XLogP2.98
TPSA73.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorobenzenecarboximidoyl)-4-(methylamino)benzoic acid?
The IUPAC name of 3-(4-fluorobenzenecarboximidoyl)-4-(methylamino)benzoic acid (CID 88569484) is 3-(4-fluorobenzenecarboximidoyl)-4-(methylamino)benzoic acid.
What is the SMILES notation for 3-(4-fluorobenzenecarboximidoyl)-4-(methylamino)benzoic acid?
The canonical SMILES for 3-(4-fluorobenzenecarboximidoyl)-4-(methylamino)benzoic acid is [H]/N=C(\c1ccc(F)cc1)c1cc(C(=O)O)ccc1NC.
What is the InChIKey of 3-(4-fluorobenzenecarboximidoyl)-4-(methylamino)benzoic acid?
The InChIKey is NZSUTMCZYUYKEN-SAPNQHFASA-N. The full InChI is InChI=1S/C15H13FN2O2/c1-18-13-7-4-10(15(19)20)8-12(13)14(17)9-2-5-11(16)6-3-9/h2-8,17-18H,1H3,(H,19,20)/b17-14+.
What are the key properties of 3-(4-fluorobenzenecarboximidoyl)-4-(methylamino)benzoic acid?
3-(4-fluorobenzenecarboximidoyl)-4-(methylamino)benzoic acid has a molecular weight of 272.28 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorobenzenecarboximidoyl)-4-(methylamino)benzoic acid is sourced from PubChem (CID 88569484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).