CID 156713785

C₁₈H₂₀BF₃N₄O₃ — CID 156713785

About CID 156713785

CID 156713785 (PubChem CID 156713785) has the molecular formula C₁₈H₂₀BF₃N₄O₃ and a molecular weight of 408.19 g/mol.

Molecular Properties

• Compound Name: CID 156713785
• PubChem CID: 156713785
• Molecular Formula: C₁₈H₂₀BF₃N₄O₃
• Molecular Weight: 408.19 g/mol
• Exact Mass: 408.16
• IUPAC Name: —
• SMILES: CC1C2(CCN(C(=O)NCC(F)(F)F)C2)CC12OB(O)c1cnc3[nH]ccc3c12
• InChI: InChI=1S/C18H20BF3N4O3/c1-10-16(3-5-26(9-16)15(27)25-8-18(20,21)22)7-17(10)13-11-2-4-23-14(11)24-6-12(13)19(28)29-17/h2,4,6,10,28H,3,5,7-9H2,1H3,(H,23,24)(H,25,27)
• InChIKey: DJJLBBLROZTPIX-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 90.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.19
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 156713785?

The IUPAC name of CID 156713785 (CID 156713785) is not available.

What is the SMILES notation for CID 156713785?

The canonical SMILES for CID 156713785 is CC1C2(CCN(C(=O)NCC(F)(F)F)C2)CC12OB(O)c1cnc3[nH]ccc3c12.

What is the InChIKey of CID 156713785?

The InChIKey is DJJLBBLROZTPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BF3N4O3/c1-10-16(3-5-26(9-16)15(27)25-8-18(20,21)22)7-17(10)13-11-2-4-23-14(11)24-6-12(13)19(28)29-17/h2,4,6,10,28H,3,5,7-9H2,1H3,(H,23,24)(H,25,27).

What are the key properties of CID 156713785?

CID 156713785 has a molecular weight of 408.19 g/mol, XLogP of 1.48, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 156713785 is sourced from PubChem (CID 156713785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156713785 — identifiers, structure, computed properties (public domain)

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