1-[7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]-N-[6-fluoro-2-(trifluoromethyl)benzotriazol-4-yl]methanimine

C22H19F5N5O2+ — CID 170958587

About 1-[7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]-N-[6-fluoro-2-(trifluoromethyl)benzotriazol-4-yl]methanimine

1-[7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]-N-[6-fluoro-2-(trifluoromethyl)benzotriazol-4-yl]methanimine (PubChem CID 170958587) has the molecular formula C22H19F5N5O2+ and a molecular weight of 480.42 g/mol. Its IUPAC name is 1-[7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]-N-[6-fluoro-2-(trifluoromethyl)benzotriazol-4-yl]methanimine.

Molecular Properties

• Compound Name: 1-[7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]-N-[6-fluoro-2-(trifluoromethyl)benzotriazol-4-yl]methanimine
• PubChem CID: 170958587
• Molecular Formula: C22H19F5N5O2+
• Molecular Weight: 480.42 g/mol
• Exact Mass: 480.15
• IUPAC Name: 1-[7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]-N-[6-fluoro-2-(trifluoromethyl)benzotriazol-4-yl]methanimine
• SMILES: C[C@@H]1C/[N+](=C2\COc3cc(F)ccc3C2/C=N/c2cc(F)cc3nn(C(F)(F)F)nc23)CCO1
• InChI: InChI=1S/C22H19F5N5O2/c1-12-10-31(4-5-33-12)19-11-34-20-8-13(23)2-3-15(20)16(19)9-28-17-6-14(24)7-18-21(17)30-32(29-18)22(25,26)27/h2-3,6-9,12,16H,4-5,10-11H2,1H3/q+1/b28-9+,31-19+/t12-,16?/m1/s1
• InChIKey: VBISZCFQWYCEGM-PCXVWRFOSA-N
• XLogP: 3.94
• TPSA: 64.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.42
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]-N-[6-fluoro-2-(trifluoromethyl)benzotriazol-4-yl]methanimine?

The IUPAC name of 1-[7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]-N-[6-fluoro-2-(trifluoromethyl)benzotriazol-4-yl]methanimine (CID 170958587) is 1-[7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]-N-[6-fluoro-2-(trifluoromethyl)benzotriazol-4-yl]methanimine.

What is the SMILES notation for 1-[7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]-N-[6-fluoro-2-(trifluoromethyl)benzotriazol-4-yl]methanimine?

The canonical SMILES for 1-[7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]-N-[6-fluoro-2-(trifluoromethyl)benzotriazol-4-yl]methanimine is C[C@@H]1C/[N+](=C2\COc3cc(F)ccc3C2/C=N/c2cc(F)cc3nn(C(F)(F)F)nc23)CCO1.

What is the InChIKey of 1-[7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]-N-[6-fluoro-2-(trifluoromethyl)benzotriazol-4-yl]methanimine?

The InChIKey is VBISZCFQWYCEGM-PCXVWRFOSA-N. The full InChI is InChI=1S/C22H19F5N5O2/c1-12-10-31(4-5-33-12)19-11-34-20-8-13(23)2-3-15(20)16(19)9-28-17-6-14(24)7-18-21(17)30-32(29-18)22(25,26)27/h2-3,6-9,12,16H,4-5,10-11H2,1H3/q+1/b28-9+,31-19+/t12-,16?/m1/s1.

What are the key properties of 1-[7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]-N-[6-fluoro-2-(trifluoromethyl)benzotriazol-4-yl]methanimine?

1-[7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]-N-[6-fluoro-2-(trifluoromethyl)benzotriazol-4-yl]methanimine has a molecular weight of 480.42 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]-N-[6-fluoro-2-(trifluoromethyl)benzotriazol-4-yl]methanimine is sourced from PubChem (CID 170958587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).