3,3-dimethylbutan-2-yloxy(methyl)phosphinic acid;N-[3,3-dimethylbutan-2-yloxy(methyl)phosphoryl]-N-methylpropan-1-amine;bis(3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane);methane;tris(N-methylpropan-1-amine);fluoride;hydroxide;dihydrate;hydrofluoride

C45H118F4N4O12P4-2 — CID 159669368

About 3,3-dimethylbutan-2-yloxy(methyl)phosphinic acid;N-[3,3-dimethylbutan-2-yloxy(methyl)phosphoryl]-N-methylpropan-1-amine;bis(3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane);methane;tris(N-methylpropan-1-amine);fluoride;hydroxide;dihydrate;hydrofluoride

3,3-dimethylbutan-2-yloxy(methyl)phosphinic acid;N-[3,3-dimethylbutan-2-yloxy(methyl)phosphoryl]-N-methylpropan-1-amine;bis(3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane);methane;tris(N-methylpropan-1-amine);fluoride;hydroxide;dihydrate;hydrofluoride (PubChem CID 159669368) has the molecular formula C45H118F4N4O12P4-2 and a molecular weight of 1107.34 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-yloxy(methyl)phosphinic acid;N-[3,3-dimethylbutan-2-yloxy(methyl)phosphoryl]-N-methylpropan-1-amine;bis(3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane);methane;tris(N-methylpropan-1-amine);fluoride;hydroxide;dihydrate;hydrofluoride.

Molecular Properties

• Compound Name: 3,3-dimethylbutan-2-yloxy(methyl)phosphinic acid;N-[3,3-dimethylbutan-2-yloxy(methyl)phosphoryl]-N-methylpropan-1-amine;bis(3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane);methane;tris(N-methylpropan-1-amine);fluoride;hydroxide;dihydrate;hydrofluoride
• PubChem CID: 159669368
• Molecular Formula: C45H118F4N4O12P4-2
• Molecular Weight: 1107.34 g/mol
• Exact Mass: 1106.76
• IUPAC Name: 3,3-dimethylbutan-2-yloxy(methyl)phosphinic acid;N-[3,3-dimethylbutan-2-yloxy(methyl)phosphoryl]-N-methylpropan-1-amine;bis(3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane);methane;tris(N-methylpropan-1-amine);fluoride;hydroxide;dihydrate;hydrofluoride
• SMILES: C.CC(OP(C)(=O)F)C(C)(C)C.CC(OP(C)(=O)F)C(C)(C)C.CC(OP(C)(=O)O)C(C)(C)C.CCCN(C)P(C)(=O)OC(C)C(C)(C)C.CCCNC.CCCNC.CCCNC.F.O.O.[F-].[OH-]
• InChI: InChI=1S/C11H26NO2P.2C7H16FO2P.C7H17O3P.3C4H11N.CH4.2FH.3H2O/c1-8-9-12(6)15(7,13)14-10(2)11(3,4)5;3*1-6(7(2,3)4)10-11(5,8)9;3*1-3-4-5-2;;;;;;/h10H,8-9H2,1-7H3;2*6H,1-5H3;6H,1-5H3,(H,8,9);3*5H,3-4H2,1-2H3;1H4;2*1H;3*1H2/p-2
• InChIKey: UCEXWLAAUXMODG-UHFFFAOYSA-L
• XLogP: 10.13
• TPSA: 257.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.34
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-2-yloxy(methyl)phosphinic acid;N-[3,3-dimethylbutan-2-yloxy(methyl)phosphoryl]-N-methylpropan-1-amine;bis(3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane);methane;tris(N-methylpropan-1-amine);fluoride;hydroxide;dihydrate;hydrofluoride?

The IUPAC name of 3,3-dimethylbutan-2-yloxy(methyl)phosphinic acid;N-[3,3-dimethylbutan-2-yloxy(methyl)phosphoryl]-N-methylpropan-1-amine;bis(3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane);methane;tris(N-methylpropan-1-amine);fluoride;hydroxide;dihydrate;hydrofluoride (CID 159669368) is 3,3-dimethylbutan-2-yloxy(methyl)phosphinic acid;N-[3,3-dimethylbutan-2-yloxy(methyl)phosphoryl]-N-methylpropan-1-amine;bis(3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane);methane;tris(N-methylpropan-1-amine);fluoride;hydroxide;dihydrate;hydrofluoride.

What is the SMILES notation for 3,3-dimethylbutan-2-yloxy(methyl)phosphinic acid;N-[3,3-dimethylbutan-2-yloxy(methyl)phosphoryl]-N-methylpropan-1-amine;bis(3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane);methane;tris(N-methylpropan-1-amine);fluoride;hydroxide;dihydrate;hydrofluoride?

The canonical SMILES for 3,3-dimethylbutan-2-yloxy(methyl)phosphinic acid;N-[3,3-dimethylbutan-2-yloxy(methyl)phosphoryl]-N-methylpropan-1-amine;bis(3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane);methane;tris(N-methylpropan-1-amine);fluoride;hydroxide;dihydrate;hydrofluoride is C.CC(OP(C)(=O)F)C(C)(C)C.CC(OP(C)(=O)F)C(C)(C)C.CC(OP(C)(=O)O)C(C)(C)C.CCCN(C)P(C)(=O)OC(C)C(C)(C)C.CCCNC.CCCNC.CCCNC.F.O.O.[F-].[OH-].

What is the InChIKey of 3,3-dimethylbutan-2-yloxy(methyl)phosphinic acid;N-[3,3-dimethylbutan-2-yloxy(methyl)phosphoryl]-N-methylpropan-1-amine;bis(3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane);methane;tris(N-methylpropan-1-amine);fluoride;hydroxide;dihydrate;hydrofluoride?

The InChIKey is UCEXWLAAUXMODG-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H26NO2P.2C7H16FO2P.C7H17O3P.3C4H11N.CH4.2FH.3H2O/c1-8-9-12(6)15(7,13)14-10(2)11(3,4)5;3*1-6(7(2,3)4)10-11(5,8)9;3*1-3-4-5-2;;;;;;/h10H,8-9H2,1-7H3;2*6H,1-5H3;6H,1-5H3,(H,8,9);3*5H,3-4H2,1-2H3;1H4;2*1H;3*1H2/p-2.

What are the key properties of 3,3-dimethylbutan-2-yloxy(methyl)phosphinic acid;N-[3,3-dimethylbutan-2-yloxy(methyl)phosphoryl]-N-methylpropan-1-amine;bis(3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane);methane;tris(N-methylpropan-1-amine);fluoride;hydroxide;dihydrate;hydrofluoride?

3,3-dimethylbutan-2-yloxy(methyl)phosphinic acid;N-[3,3-dimethylbutan-2-yloxy(methyl)phosphoryl]-N-methylpropan-1-amine;bis(3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane);methane;tris(N-methylpropan-1-amine);fluoride;hydroxide;dihydrate;hydrofluoride has a molecular weight of 1107.34 g/mol, XLogP of 10.13, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethylbutan-2-yloxy(methyl)phosphinic acid;N-[3,3-dimethylbutan-2-yloxy(methyl)phosphoryl]-N-methylpropan-1-amine;bis(3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane);methane;tris(N-methylpropan-1-amine);fluoride;hydroxide;dihydrate;hydrofluoride is sourced from PubChem (CID 159669368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).