phenyl carbonochloridate;phenyl (9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one

C40H37ClF6N6O6 — CID 159459185

About phenyl carbonochloridate;phenyl (9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one

phenyl carbonochloridate;phenyl (9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one (PubChem CID 159459185) has the molecular formula C40H37ClF6N6O6 and a molecular weight of 847.21 g/mol. Its IUPAC name is phenyl carbonochloridate;phenyl (9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one.

Molecular Properties

• Compound Name: phenyl carbonochloridate;phenyl (9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one
• PubChem CID: 159459185
• Molecular Formula: C40H37ClF6N6O6
• Molecular Weight: 847.21 g/mol
• Exact Mass: 846.24
• IUPAC Name: phenyl carbonochloridate;phenyl (9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one
• SMILES: O=C(CCC(F)(F)F)c1ccc2c(n1)N(C(=O)Oc1ccccc1)[C@H]1CCN2C1.O=C(CCC(F)(F)F)c1ccc2c(n1)N[C@H]1CCN2C1.O=C(Cl)Oc1ccccc1
• InChI: InChI=1S/C20H18F3N3O3.C13H14F3N3O.C7H5ClO2/c21-20(22,23)10-8-17(27)15-6-7-16-18(24-15)26(13-9-11-25(16)12-13)19(28)29-14-4-2-1-3-5-14;14-13(15,16)5-3-11(20)9-1-2-10-12(18-9)17-8-4-6-19(10)7-8;8-7(9)10-6-4-2-1-3-5-6/h1-7,13H,8-12H2;1-2,8H,3-7H2,(H,17,18);1-5H/t13-;8-;/m00./s1
• InChIKey: LUJDLQNYYVZKDK-IYCKEPERSA-N
• XLogP: 9.24
• TPSA: 134.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.21
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of phenyl carbonochloridate;phenyl (9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one?

The IUPAC name of phenyl carbonochloridate;phenyl (9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one (CID 159459185) is phenyl carbonochloridate;phenyl (9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one.

What is the SMILES notation for phenyl carbonochloridate;phenyl (9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one?

The canonical SMILES for phenyl carbonochloridate;phenyl (9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one is O=C(CCC(F)(F)F)c1ccc2c(n1)N(C(=O)Oc1ccccc1)[C@H]1CCN2C1.O=C(CCC(F)(F)F)c1ccc2c(n1)N[C@H]1CCN2C1.O=C(Cl)Oc1ccccc1.

What is the InChIKey of phenyl carbonochloridate;phenyl (9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one?

The InChIKey is LUJDLQNYYVZKDK-IYCKEPERSA-N. The full InChI is InChI=1S/C20H18F3N3O3.C13H14F3N3O.C7H5ClO2/c21-20(22,23)10-8-17(27)15-6-7-16-18(24-15)26(13-9-11-25(16)12-13)19(28)29-14-4-2-1-3-5-14;14-13(15,16)5-3-11(20)9-1-2-10-12(18-9)17-8-4-6-19(10)7-8;8-7(9)10-6-4-2-1-3-5-6/h1-7,13H,8-12H2;1-2,8H,3-7H2,(H,17,18);1-5H/t13-;8-;/m00./s1.

What are the key properties of phenyl carbonochloridate;phenyl (9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one?

phenyl carbonochloridate;phenyl (9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one has a molecular weight of 847.21 g/mol, XLogP of 9.24, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl carbonochloridate;phenyl (9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one is sourced from PubChem (CID 159459185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).