trifluoro-[[4-(4-methoxy-4-oxobutoxy)piperidin-1-ium-1-yl]methyl]boranuide

C11H21BF3NO3 — CID 171740250

IUPACtrifluoro-[[4-(4-methoxy-4-oxobutoxy)piperidin-1-ium-1-yl]methyl]boranuide
SMILESCOC(=O)CCCOC1CC[NH+](C[B-](F)(F)F)CC1
InChIInChI=1S/C11H20BF3NO3/c1-18-11(17)3-2-8-19-10-4-6-16(7-5-10)9-12(13,14)15/h10H,2-9H2,1H3/q-1/p+1
InChIKeyFDTQNYXITHYTFH-UHFFFAOYSA-O
MW283.10 g/mol
LogP0.39
Rot. Bonds7

About trifluoro-[[4-(4-methoxy-4-oxobutoxy)piperidin-1-ium-1-yl]methyl]boranuide

trifluoro-[[4-(4-methoxy-4-oxobutoxy)piperidin-1-ium-1-yl]methyl]boranuide (PubChem CID 171740250) has the molecular formula C11H21BF3NO3 and a molecular weight of 283.10 g/mol. Its IUPAC name is trifluoro-[[4-(4-methoxy-4-oxobutoxy)piperidin-1-ium-1-yl]methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[[4-(4-methoxy-4-oxobutoxy)piperidin-1-ium-1-yl]methyl]boranuide
PubChem CID171740250
Molecular FormulaC11H21BF3NO3
Molecular Weight283.10 g/mol
Exact Mass283.16
IUPAC Nametrifluoro-[[4-(4-methoxy-4-oxobutoxy)piperidin-1-ium-1-yl]methyl]boranuide
SMILESCOC(=O)CCCOC1CC[NH+](C[B-](F)(F)F)CC1
InChIInChI=1S/C11H20BF3NO3/c1-18-11(17)3-2-8-19-10-4-6-16(7-5-10)9-12(13,14)15/h10H,2-9H2,1H3/q-1/p+1
InChIKeyFDTQNYXITHYTFH-UHFFFAOYSA-O
XLogP0.39
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.10
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trifluoro-[[4-(4-methoxy-4-oxobutoxy)piperidin-1-ium-1-yl]methyl]boranuide?
The IUPAC name of trifluoro-[[4-(4-methoxy-4-oxobutoxy)piperidin-1-ium-1-yl]methyl]boranuide (CID 171740250) is trifluoro-[[4-(4-methoxy-4-oxobutoxy)piperidin-1-ium-1-yl]methyl]boranuide.
What is the SMILES notation for trifluoro-[[4-(4-methoxy-4-oxobutoxy)piperidin-1-ium-1-yl]methyl]boranuide?
The canonical SMILES for trifluoro-[[4-(4-methoxy-4-oxobutoxy)piperidin-1-ium-1-yl]methyl]boranuide is COC(=O)CCCOC1CC[NH+](C[B-](F)(F)F)CC1.
What is the InChIKey of trifluoro-[[4-(4-methoxy-4-oxobutoxy)piperidin-1-ium-1-yl]methyl]boranuide?
The InChIKey is FDTQNYXITHYTFH-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H20BF3NO3/c1-18-11(17)3-2-8-19-10-4-6-16(7-5-10)9-12(13,14)15/h10H,2-9H2,1H3/q-1/p+1.
What are the key properties of trifluoro-[[4-(4-methoxy-4-oxobutoxy)piperidin-1-ium-1-yl]methyl]boranuide?
trifluoro-[[4-(4-methoxy-4-oxobutoxy)piperidin-1-ium-1-yl]methyl]boranuide has a molecular weight of 283.10 g/mol, XLogP of 0.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[[4-(4-methoxy-4-oxobutoxy)piperidin-1-ium-1-yl]methyl]boranuide is sourced from PubChem (CID 171740250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).