2-chloro-4-[(1R,6R)-3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile

C23H12ClF15N4O3 — CID 58595700

About 2-chloro-4-[(1R,6R)-3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile

2-chloro-4-[(1R,6R)-3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile (PubChem CID 58595700) has the molecular formula C23H12ClF15N4O3 and a molecular weight of 712.80 g/mol. Its IUPAC name is 2-chloro-4-[(1R,6R)-3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[(1R,6R)-3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
• PubChem CID: 58595700
• Molecular Formula: C23H12ClF15N4O3
• Molecular Weight: 712.80 g/mol
• Exact Mass: 712.04
• IUPAC Name: 2-chloro-4-[(1R,6R)-3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
• SMILES: Cc1c(N2C(=O)[C@H]3C4C[C@H](CN4C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)N3C2=O)ccc(C#N)c1Cl
• InChI: InChI=1S/C23H12ClF15N4O3/c1-7-10(3-2-8(5-40)12(7)24)43-14(44)13-11-4-9(42(13)16(43)46)6-41(11)15(45)17(25,26)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)39/h2-3,9,11,13H,4,6H2,1H3/t9-,11?,13-/m1/s1
• InChIKey: JXIOAWGFXMUYNK-QSOGALPCSA-N
• XLogP: 6.01
• TPSA: 84.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.80
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1R,6R)-3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile?

The IUPAC name of 2-chloro-4-[(1R,6R)-3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile (CID 58595700) is 2-chloro-4-[(1R,6R)-3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile.

What is the SMILES notation for 2-chloro-4-[(1R,6R)-3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile?

The canonical SMILES for 2-chloro-4-[(1R,6R)-3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile is Cc1c(N2C(=O)[C@H]3C4C[C@H](CN4C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)N3C2=O)ccc(C#N)c1Cl.

What is the InChIKey of 2-chloro-4-[(1R,6R)-3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile?

The InChIKey is JXIOAWGFXMUYNK-QSOGALPCSA-N. The full InChI is InChI=1S/C23H12ClF15N4O3/c1-7-10(3-2-8(5-40)12(7)24)43-14(44)13-11-4-9(42(13)16(43)46)6-41(11)15(45)17(25,26)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)39/h2-3,9,11,13H,4,6H2,1H3/t9-,11?,13-/m1/s1.

What are the key properties of 2-chloro-4-[(1R,6R)-3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile?

2-chloro-4-[(1R,6R)-3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile has a molecular weight of 712.80 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[(1R,6R)-3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile is sourced from PubChem (CID 58595700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).