3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline

C29H28F2N4O — CID 161419774

About 3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline

3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline (PubChem CID 161419774) has the molecular formula C29H28F2N4O and a molecular weight of 486.57 g/mol. Its IUPAC name is 3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline.

Molecular Properties

• Compound Name: 3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline
• PubChem CID: 161419774
• Molecular Formula: C29H28F2N4O
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.22
• IUPAC Name: 3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline
• SMILES: CC(C)c1cc(F)cc(-c2cccnc2)c1N.CC(C)c1cc(F)cc(-c2cccnc2)c1N=C=O
• InChI: InChI=1S/C15H13FN2O.C14H15FN2/c1-10(2)13-6-12(16)7-14(15(13)18-9-19)11-4-3-5-17-8-11;1-9(2)12-6-11(15)7-13(14(12)16)10-4-3-5-17-8-10/h3-8,10H,1-2H3;3-9H,16H2,1-2H3
• InChIKey: VWONFFGPDOTAEQ-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 81.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline?

The IUPAC name of 3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline (CID 161419774) is 3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline.

What is the SMILES notation for 3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline?

The canonical SMILES for 3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline is CC(C)c1cc(F)cc(-c2cccnc2)c1N.CC(C)c1cc(F)cc(-c2cccnc2)c1N=C=O.

What is the InChIKey of 3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline?

The InChIKey is VWONFFGPDOTAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O.C14H15FN2/c1-10(2)13-6-12(16)7-14(15(13)18-9-19)11-4-3-5-17-8-11;1-9(2)12-6-11(15)7-13(14(12)16)10-4-3-5-17-8-10/h3-8,10H,1-2H3;3-9H,16H2,1-2H3.

What are the key properties of 3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline?

3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline has a molecular weight of 486.57 g/mol, XLogP of 7.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline is sourced from PubChem (CID 161419774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).