tert-butyl N-[2-bromo-3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate

C25H22BrF17N2O5 — CID 139605571

About tert-butyl N-[2-bromo-3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate

tert-butyl N-[2-bromo-3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate (PubChem CID 139605571) has the molecular formula C25H22BrF17N2O5 and a molecular weight of 833.33 g/mol. Its IUPAC name is tert-butyl N-[2-bromo-3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-bromo-3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
• PubChem CID: 139605571
• Molecular Formula: C25H22BrF17N2O5
• Molecular Weight: 833.33 g/mol
• Exact Mass: 832.04
• IUPAC Name: tert-butyl N-[2-bromo-3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1cc(NC(=O)OC(C)(C)C)c(Br)c(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
• InChI: InChI=1S/C25H22BrF17N2O5/c1-17(2,3)49-15(46)44-9-7-10(45-16(47)50-18(4,5)6)12(26)11(8-9)48-14(28)13(27)19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)25(41,42)43/h7-8H,1-6H3,(H,44,46)(H,45,47)
• InChIKey: KFWSTNWUXFLCEL-UHFFFAOYSA-N
• XLogP: 11.00
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.33
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-bromo-3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-bromo-3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate (CID 139605571) is tert-butyl N-[2-bromo-3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-bromo-3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-bromo-3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(NC(=O)OC(C)(C)C)c(Br)c(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.

What is the InChIKey of tert-butyl N-[2-bromo-3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?

The InChIKey is KFWSTNWUXFLCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrF17N2O5/c1-17(2,3)49-15(46)44-9-7-10(45-16(47)50-18(4,5)6)12(26)11(8-9)48-14(28)13(27)19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)25(41,42)43/h7-8H,1-6H3,(H,44,46)(H,45,47).

What are the key properties of tert-butyl N-[2-bromo-3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?

tert-butyl N-[2-bromo-3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate has a molecular weight of 833.33 g/mol, XLogP of 11.00, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-bromo-3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate is sourced from PubChem (CID 139605571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).