3-fluoroaniline;methyl 6-[(3-fluoroanilino)methyl]pyridine-3-carboxylate;methyl 6-formylpyridine-3-carboxylate

C28H26F2N4O5 — CID 161074413

IUPAC3-fluoroaniline;methyl 6-[(3-fluoroanilino)methyl]pyridine-3-carboxylate;methyl 6-formylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C=O)nc1.COC(=O)c1ccc(CNc2cccc(F)c2)nc1.Nc1cccc(F)c1
InChIInChI=1S/C14H13FN2O2.C8H7NO3.C6H6FN/c1-19-14(18)10-5-6-13(16-8-10)9-17-12-4-2-3-11(15)7-12;1-12-8(11)6-2-3-7(5-10)9-4-6;7-5-2-1-3-6(8)4-5/h2-8,17H,9H2,1H3;2-5H,1H3;1-4H,8H2
InChIKeyUFBOYXREBQOALD-UHFFFAOYSA-N
MW536.54 g/mol
LogP4.71
Rot. Bonds6

About 3-fluoroaniline;methyl 6-[(3-fluoroanilino)methyl]pyridine-3-carboxylate;methyl 6-formylpyridine-3-carboxylate

3-fluoroaniline;methyl 6-[(3-fluoroanilino)methyl]pyridine-3-carboxylate;methyl 6-formylpyridine-3-carboxylate (PubChem CID 161074413) has the molecular formula C28H26F2N4O5 and a molecular weight of 536.54 g/mol. Its IUPAC name is 3-fluoroaniline;methyl 6-[(3-fluoroanilino)methyl]pyridine-3-carboxylate;methyl 6-formylpyridine-3-carboxylate.

Molecular Properties

Compound Name3-fluoroaniline;methyl 6-[(3-fluoroanilino)methyl]pyridine-3-carboxylate;methyl 6-formylpyridine-3-carboxylate
PubChem CID161074413
Molecular FormulaC28H26F2N4O5
Molecular Weight536.54 g/mol
Exact Mass536.19
IUPAC Name3-fluoroaniline;methyl 6-[(3-fluoroanilino)methyl]pyridine-3-carboxylate;methyl 6-formylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C=O)nc1.COC(=O)c1ccc(CNc2cccc(F)c2)nc1.Nc1cccc(F)c1
InChIInChI=1S/C14H13FN2O2.C8H7NO3.C6H6FN/c1-19-14(18)10-5-6-13(16-8-10)9-17-12-4-2-3-11(15)7-12;1-12-8(11)6-2-3-7(5-10)9-4-6;7-5-2-1-3-6(8)4-5/h2-8,17H,9H2,1H3;2-5H,1H3;1-4H,8H2
InChIKeyUFBOYXREBQOALD-UHFFFAOYSA-N
XLogP4.71
TPSA133.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.54
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-fluoroaniline;methyl 6-[(3-fluoroanilino)methyl]pyridine-3-carboxylate;methyl 6-formylpyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-[(3-fluoroanilino)methyl]pyridine-3-carboxylate;molecular hydrogen
CID 145238567
ethane;methyl 6-[(3-fluorophenyl)methyl]pyridine-3-carboxylate
CID 91575193
methyl 3-[(5-hydroxy-2-pyridinyl)methylamino]benzoate
CID 79775423
methyl 6-[(2-chloro-5-fluoroanilino)methyl]pyridine-3-carboxylate
CID 107528321
methyl 6-[(2-amino-6-fluorophenoxy)methyl]pyridine-3-carboxylate
CID 104831209
methyl 6-[(2-bromo-6-chloro-4-fluoroanilino)methyl]pyridine-3-carboxylate
CID 107611454
methyl 6-[[(2-hydroxy-3-methylbutyl)amino]methyl]pyridine-3-carboxylate
CID 113492195
methyl 4-(3-fluoroanilino)benzoate
CID 67974249
methyl 3-(1,3-thiazol-4-ylmethylamino)benzoate
CID 60690780
methyl 6-[[3-fluoro-N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate
CID 126544485
methyl 6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]pyridine-3-carboxylate
CID 115359742
methyl 4-[(3-fluorophenyl)carbamoyl]benzoate
CID 9412634

Frequently Asked Questions

What is the IUPAC name of 3-fluoroaniline;methyl 6-[(3-fluoroanilino)methyl]pyridine-3-carboxylate;methyl 6-formylpyridine-3-carboxylate?
The IUPAC name of 3-fluoroaniline;methyl 6-[(3-fluoroanilino)methyl]pyridine-3-carboxylate;methyl 6-formylpyridine-3-carboxylate (CID 161074413) is 3-fluoroaniline;methyl 6-[(3-fluoroanilino)methyl]pyridine-3-carboxylate;methyl 6-formylpyridine-3-carboxylate.
What is the SMILES notation for 3-fluoroaniline;methyl 6-[(3-fluoroanilino)methyl]pyridine-3-carboxylate;methyl 6-formylpyridine-3-carboxylate?
The canonical SMILES for 3-fluoroaniline;methyl 6-[(3-fluoroanilino)methyl]pyridine-3-carboxylate;methyl 6-formylpyridine-3-carboxylate is COC(=O)c1ccc(C=O)nc1.COC(=O)c1ccc(CNc2cccc(F)c2)nc1.Nc1cccc(F)c1.
What is the InChIKey of 3-fluoroaniline;methyl 6-[(3-fluoroanilino)methyl]pyridine-3-carboxylate;methyl 6-formylpyridine-3-carboxylate?
The InChIKey is UFBOYXREBQOALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2.C8H7NO3.C6H6FN/c1-19-14(18)10-5-6-13(16-8-10)9-17-12-4-2-3-11(15)7-12;1-12-8(11)6-2-3-7(5-10)9-4-6;7-5-2-1-3-6(8)4-5/h2-8,17H,9H2,1H3;2-5H,1H3;1-4H,8H2.
What are the key properties of 3-fluoroaniline;methyl 6-[(3-fluoroanilino)methyl]pyridine-3-carboxylate;methyl 6-formylpyridine-3-carboxylate?
3-fluoroaniline;methyl 6-[(3-fluoroanilino)methyl]pyridine-3-carboxylate;methyl 6-formylpyridine-3-carboxylate has a molecular weight of 536.54 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoroaniline;methyl 6-[(3-fluoroanilino)methyl]pyridine-3-carboxylate;methyl 6-formylpyridine-3-carboxylate is sourced from PubChem (CID 161074413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).