trifluoro-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]piperidin-1-ium-1-yl]methyl]boranuide

C13H25BF3NO3 — CID 171740237

IUPACtrifluoro-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]piperidin-1-ium-1-yl]methyl]boranuide
SMILESCC(C)(C)OC(=O)CCOC1CC[NH+](C[B-](F)(F)F)CC1
InChIInChI=1S/C13H24BF3NO3/c1-13(2,3)21-12(19)6-9-20-11-4-7-18(8-5-11)10-14(15,16)17/h11H,4-10H2,1-3H3/q-1/p+1
InChIKeyVDYYNCWMUPUWKH-UHFFFAOYSA-O
MW311.15 g/mol
LogP1.17
Rot. Bonds6

About trifluoro-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]piperidin-1-ium-1-yl]methyl]boranuide

trifluoro-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]piperidin-1-ium-1-yl]methyl]boranuide (PubChem CID 171740237) has the molecular formula C13H25BF3NO3 and a molecular weight of 311.15 g/mol. Its IUPAC name is trifluoro-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]piperidin-1-ium-1-yl]methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]piperidin-1-ium-1-yl]methyl]boranuide
PubChem CID171740237
Molecular FormulaC13H25BF3NO3
Molecular Weight311.15 g/mol
Exact Mass311.19
IUPAC Nametrifluoro-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]piperidin-1-ium-1-yl]methyl]boranuide
SMILESCC(C)(C)OC(=O)CCOC1CC[NH+](C[B-](F)(F)F)CC1
InChIInChI=1S/C13H24BF3NO3/c1-13(2,3)21-12(19)6-9-20-11-4-7-18(8-5-11)10-14(15,16)17/h11H,4-10H2,1-3H3/q-1/p+1
InChIKeyVDYYNCWMUPUWKH-UHFFFAOYSA-O
XLogP1.17
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.15
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trifluoro-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]piperidin-1-ium-1-yl]methyl]boranuide?
The IUPAC name of trifluoro-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]piperidin-1-ium-1-yl]methyl]boranuide (CID 171740237) is trifluoro-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]piperidin-1-ium-1-yl]methyl]boranuide.
What is the SMILES notation for trifluoro-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]piperidin-1-ium-1-yl]methyl]boranuide?
The canonical SMILES for trifluoro-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]piperidin-1-ium-1-yl]methyl]boranuide is CC(C)(C)OC(=O)CCOC1CC[NH+](C[B-](F)(F)F)CC1.
What is the InChIKey of trifluoro-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]piperidin-1-ium-1-yl]methyl]boranuide?
The InChIKey is VDYYNCWMUPUWKH-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H24BF3NO3/c1-13(2,3)21-12(19)6-9-20-11-4-7-18(8-5-11)10-14(15,16)17/h11H,4-10H2,1-3H3/q-1/p+1.
What are the key properties of trifluoro-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]piperidin-1-ium-1-yl]methyl]boranuide?
trifluoro-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]piperidin-1-ium-1-yl]methyl]boranuide has a molecular weight of 311.15 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]piperidin-1-ium-1-yl]methyl]boranuide is sourced from PubChem (CID 171740237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).