3-[[2-[[bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)amino]-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]-N,N-dimethylpropan-1-amine oxide

C17H13F24N3O2 — CID 129185141

About 3-[[2-[[bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)amino]-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]-N,N-dimethylpropan-1-amine oxide

3-[[2-[[bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)amino]-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]-N,N-dimethylpropan-1-amine oxide (PubChem CID 129185141) has the molecular formula C17H13F24N3O2 and a molecular weight of 747.26 g/mol. Its IUPAC name is 3-[[2-[[bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)amino]-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]-N,N-dimethylpropan-1-amine oxide.

Molecular Properties

• Compound Name: 3-[[2-[[bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)amino]-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]-N,N-dimethylpropan-1-amine oxide
• PubChem CID: 129185141
• Molecular Formula: C17H13F24N3O2
• Molecular Weight: 747.26 g/mol
• Exact Mass: 747.06
• IUPAC Name: 3-[[2-[[bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)amino]-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]-N,N-dimethylpropan-1-amine oxide
• SMILES: C[N+](C)([O-])CCCNC(=O)C(F)(C(F)(F)F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C17H13F24N3O2/c1-44(2,46)5-3-4-42-6(45)7(18,12(27,28)29)15(36,37)43(16(38,39)10(23,24)8(19,20)13(30,31)32)17(40,41)11(25,26)9(21,22)14(33,34)35/h3-5H2,1-2H3,(H,42,45)
• InChIKey: BTJQRCVQGGHHGG-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.26
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)amino]-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]-N,N-dimethylpropan-1-amine oxide?

The IUPAC name of 3-[[2-[[bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)amino]-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]-N,N-dimethylpropan-1-amine oxide (CID 129185141) is 3-[[2-[[bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)amino]-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]-N,N-dimethylpropan-1-amine oxide.

What is the SMILES notation for 3-[[2-[[bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)amino]-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]-N,N-dimethylpropan-1-amine oxide?

The canonical SMILES for 3-[[2-[[bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)amino]-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]-N,N-dimethylpropan-1-amine oxide is C[N+](C)([O-])CCCNC(=O)C(F)(C(F)(F)F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 3-[[2-[[bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)amino]-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]-N,N-dimethylpropan-1-amine oxide?

The InChIKey is BTJQRCVQGGHHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F24N3O2/c1-44(2,46)5-3-4-42-6(45)7(18,12(27,28)29)15(36,37)43(16(38,39)10(23,24)8(19,20)13(30,31)32)17(40,41)11(25,26)9(21,22)14(33,34)35/h3-5H2,1-2H3,(H,42,45).

What are the key properties of 3-[[2-[[bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)amino]-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]-N,N-dimethylpropan-1-amine oxide?

3-[[2-[[bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)amino]-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]-N,N-dimethylpropan-1-amine oxide has a molecular weight of 747.26 g/mol, XLogP of 7.08, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)amino]-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]-N,N-dimethylpropan-1-amine oxide is sourced from PubChem (CID 129185141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).