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

C13H24BF3N2O2 — CID 171740187

IUPACtrifluoro-[[4-(4-methoxycarbonylpiperidin-1-yl)piperidin-1-ium-1-yl]methyl]boranuide
SMILESCOC(=O)C1CCN(C2CC[NH+](C[B-](F)(F)F)CC2)CC1
InChIInChI=1S/C13H23BF3N2O2/c1-21-13(20)11-2-8-19(9-3-11)12-4-6-18(7-5-12)10-14(15,16)17/h11-12H,2-10H2,1H3/q-1/p+1
InChIKeyJVTOJWVLIPVHMR-UHFFFAOYSA-O
MW308.15 g/mol
LogP0.31
Rot. Bonds4

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

trifluoro-[[4-(4-methoxycarbonylpiperidin-1-yl)piperidin-1-ium-1-yl]methyl]boranuide (PubChem CID 171740187) has the molecular formula C13H24BF3N2O2 and a molecular weight of 308.15 g/mol. Its IUPAC name is trifluoro-[[4-(4-methoxycarbonylpiperidin-1-yl)piperidin-1-ium-1-yl]methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[[4-(4-methoxycarbonylpiperidin-1-yl)piperidin-1-ium-1-yl]methyl]boranuide
PubChem CID171740187
Molecular FormulaC13H24BF3N2O2
Molecular Weight308.15 g/mol
Exact Mass308.19
IUPAC Nametrifluoro-[[4-(4-methoxycarbonylpiperidin-1-yl)piperidin-1-ium-1-yl]methyl]boranuide
SMILESCOC(=O)C1CCN(C2CC[NH+](C[B-](F)(F)F)CC2)CC1
InChIInChI=1S/C13H23BF3N2O2/c1-21-13(20)11-2-8-19(9-3-11)12-4-6-18(7-5-12)10-14(15,16)17/h11-12H,2-10H2,1H3/q-1/p+1
InChIKeyJVTOJWVLIPVHMR-UHFFFAOYSA-O
XLogP0.31
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.15
LogP ≤ 50.31
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-(4-methoxycarbonylpiperidin-1-yl)piperidin-1-ium-1-yl]methyl]boranuide?
The IUPAC name of trifluoro-[[4-(4-methoxycarbonylpiperidin-1-yl)piperidin-1-ium-1-yl]methyl]boranuide (CID 171740187) is trifluoro-[[4-(4-methoxycarbonylpiperidin-1-yl)piperidin-1-ium-1-yl]methyl]boranuide.
What is the SMILES notation for trifluoro-[[4-(4-methoxycarbonylpiperidin-1-yl)piperidin-1-ium-1-yl]methyl]boranuide?
The canonical SMILES for trifluoro-[[4-(4-methoxycarbonylpiperidin-1-yl)piperidin-1-ium-1-yl]methyl]boranuide is COC(=O)C1CCN(C2CC[NH+](C[B-](F)(F)F)CC2)CC1.
What is the InChIKey of trifluoro-[[4-(4-methoxycarbonylpiperidin-1-yl)piperidin-1-ium-1-yl]methyl]boranuide?
The InChIKey is JVTOJWVLIPVHMR-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H23BF3N2O2/c1-21-13(20)11-2-8-19(9-3-11)12-4-6-18(7-5-12)10-14(15,16)17/h11-12H,2-10H2,1H3/q-1/p+1.
What are the key properties of trifluoro-[[4-(4-methoxycarbonylpiperidin-1-yl)piperidin-1-ium-1-yl]methyl]boranuide?
trifluoro-[[4-(4-methoxycarbonylpiperidin-1-yl)piperidin-1-ium-1-yl]methyl]boranuide has a molecular weight of 308.15 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[[4-(4-methoxycarbonylpiperidin-1-yl)piperidin-1-ium-1-yl]methyl]boranuide is sourced from PubChem (CID 171740187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).