4-[2-[(2,5-difluorophenyl)methylamino]-6-fluorobenzenecarboximidoyl]-3-fluorobenzoic acid

C21H14F4N2O2 — CID 144574931

IUPAC4-[2-[(2,5-difluorophenyl)methylamino]-6-fluorobenzenecarboximidoyl]-3-fluorobenzoic acid
SMILES[H]/N=C(\c1ccc(C(=O)O)cc1F)c1c(F)cccc1NCc1cc(F)ccc1F
InChIInChI=1S/C21H14F4N2O2/c22-13-5-7-15(23)12(8-13)10-27-18-3-1-2-16(24)19(18)20(26)14-6-4-11(21(28)29)9-17(14)25/h1-9,26-27H,10H2,(H,28,29)/b26-20+
InChIKeyGIOIZHKPHMXHFV-LHLOQNFPSA-N
MW402.35 g/mol
LogP4.97
Rot. Bonds6

About 4-[2-[(2,5-difluorophenyl)methylamino]-6-fluorobenzenecarboximidoyl]-3-fluorobenzoic acid

4-[2-[(2,5-difluorophenyl)methylamino]-6-fluorobenzenecarboximidoyl]-3-fluorobenzoic acid (PubChem CID 144574931) has the molecular formula C21H14F4N2O2 and a molecular weight of 402.35 g/mol. Its IUPAC name is 4-[2-[(2,5-difluorophenyl)methylamino]-6-fluorobenzenecarboximidoyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[2-[(2,5-difluorophenyl)methylamino]-6-fluorobenzenecarboximidoyl]-3-fluorobenzoic acid
PubChem CID144574931
Molecular FormulaC21H14F4N2O2
Molecular Weight402.35 g/mol
Exact Mass402.10
IUPAC Name4-[2-[(2,5-difluorophenyl)methylamino]-6-fluorobenzenecarboximidoyl]-3-fluorobenzoic acid
SMILES[H]/N=C(\c1ccc(C(=O)O)cc1F)c1c(F)cccc1NCc1cc(F)ccc1F
InChIInChI=1S/C21H14F4N2O2/c22-13-5-7-15(23)12(8-13)10-27-18-3-1-2-16(24)19(18)20(26)14-6-4-11(21(28)29)9-17(14)25/h1-9,26-27H,10H2,(H,28,29)/b26-20+
InChIKeyGIOIZHKPHMXHFV-LHLOQNFPSA-N
XLogP4.97
TPSA73.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-[(2,5-difluorophenyl)methylamino]-6-fluorobenzenecarboximidoyl]-3-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-bromo-4-fluoroanilino)methyl]-4-fluorobenzoic acid
CID 107452485
methyl 5-fluoro-4-[2-fluoro-6-[[2-(trifluoromethyl)phenyl]methylamino]benzenecarboximidoyl]-2-methoxybenzoate
CID 144574917
3-[(2,3-dimethylanilino)methyl]-4-fluorobenzoic acid
CID 107452422
4-fluoro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzoic acid
CID 107694345
4-fluoro-3-[(2,4,5-trifluoroanilino)methyl]benzoic acid
CID 107452844
2-fluoro-6-[(3-fluorophenyl)methylamino]benzoic acid
CID 79522747
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid
CID 107452535
3-[(2,5-difluorophenyl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide
CID 110906159
3-bromo-4-[(2,5-difluoroanilino)methyl]benzoic acid
CID 103232826
4-fluoro-3-[(2-fluoro-6-methylanilino)methyl]benzoic acid
CID 107453378
3-[(2,6-dimethylanilino)methyl]-4-fluorobenzoic acid
CID 107452793
3-[(2-carbamoyl-3-fluoroanilino)methyl]benzoic acid
CID 79515578

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2,5-difluorophenyl)methylamino]-6-fluorobenzenecarboximidoyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[2-[(2,5-difluorophenyl)methylamino]-6-fluorobenzenecarboximidoyl]-3-fluorobenzoic acid (CID 144574931) is 4-[2-[(2,5-difluorophenyl)methylamino]-6-fluorobenzenecarboximidoyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[2-[(2,5-difluorophenyl)methylamino]-6-fluorobenzenecarboximidoyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[2-[(2,5-difluorophenyl)methylamino]-6-fluorobenzenecarboximidoyl]-3-fluorobenzoic acid is [H]/N=C(\c1ccc(C(=O)O)cc1F)c1c(F)cccc1NCc1cc(F)ccc1F.
What is the InChIKey of 4-[2-[(2,5-difluorophenyl)methylamino]-6-fluorobenzenecarboximidoyl]-3-fluorobenzoic acid?
The InChIKey is GIOIZHKPHMXHFV-LHLOQNFPSA-N. The full InChI is InChI=1S/C21H14F4N2O2/c22-13-5-7-15(23)12(8-13)10-27-18-3-1-2-16(24)19(18)20(26)14-6-4-11(21(28)29)9-17(14)25/h1-9,26-27H,10H2,(H,28,29)/b26-20+.
What are the key properties of 4-[2-[(2,5-difluorophenyl)methylamino]-6-fluorobenzenecarboximidoyl]-3-fluorobenzoic acid?
4-[2-[(2,5-difluorophenyl)methylamino]-6-fluorobenzenecarboximidoyl]-3-fluorobenzoic acid has a molecular weight of 402.35 g/mol, XLogP of 4.97, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2,5-difluorophenyl)methylamino]-6-fluorobenzenecarboximidoyl]-3-fluorobenzoic acid is sourced from PubChem (CID 144574931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).