N-[2-cyano-1-(4,6-dibromo-4-fluoro-1H-benzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide

C18H13Br2F4N5O2 — CID 142789553

About N-[2-cyano-1-(4,6-dibromo-4-fluoro-1H-benzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide

N-[2-cyano-1-(4,6-dibromo-4-fluoro-1H-benzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 142789553) has the molecular formula C18H13Br2F4N5O2 and a molecular weight of 567.14 g/mol. Its IUPAC name is N-[2-cyano-1-(4,6-dibromo-4-fluoro-1H-benzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[2-cyano-1-(4,6-dibromo-4-fluoro-1H-benzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide
• PubChem CID: 142789553
• Molecular Formula: C18H13Br2F4N5O2
• Molecular Weight: 567.14 g/mol
• Exact Mass: 564.94
• IUPAC Name: N-[2-cyano-1-(4,6-dibromo-4-fluoro-1H-benzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide
• SMILES: CC(C#N)(CN1N=C2C(=CC(Br)=CC2(F)Br)N1)NC(=O)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C18H13Br2F4N5O2/c1-16(8-25,9-29-27-13-6-11(19)7-17(20,21)14(13)28-29)26-15(30)10-2-4-12(5-3-10)31-18(22,23)24/h2-7,27H,9H2,1H3,(H,26,30)
• InChIKey: FFQOYBZMCVEIPJ-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 89.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.14
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-1-(4,6-dibromo-4-fluoro-1H-benzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide?

The IUPAC name of N-[2-cyano-1-(4,6-dibromo-4-fluoro-1H-benzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide (CID 142789553) is N-[2-cyano-1-(4,6-dibromo-4-fluoro-1H-benzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide.

What is the SMILES notation for N-[2-cyano-1-(4,6-dibromo-4-fluoro-1H-benzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide?

The canonical SMILES for N-[2-cyano-1-(4,6-dibromo-4-fluoro-1H-benzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide is CC(C#N)(CN1N=C2C(=CC(Br)=CC2(F)Br)N1)NC(=O)c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of N-[2-cyano-1-(4,6-dibromo-4-fluoro-1H-benzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide?

The InChIKey is FFQOYBZMCVEIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Br2F4N5O2/c1-16(8-25,9-29-27-13-6-11(19)7-17(20,21)14(13)28-29)26-15(30)10-2-4-12(5-3-10)31-18(22,23)24/h2-7,27H,9H2,1H3,(H,26,30).

What are the key properties of N-[2-cyano-1-(4,6-dibromo-4-fluoro-1H-benzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide?

N-[2-cyano-1-(4,6-dibromo-4-fluoro-1H-benzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 567.14 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-cyano-1-(4,6-dibromo-4-fluoro-1H-benzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 142789553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).