trifluoro-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]boranuide

C9H11BF9N2O2- — CID 140741496

IUPACtrifluoro-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]boranuide
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(C[B-](F)(F)F)CC1
InChIInChI=1S/C9H11BF9N2O2/c11-8(12,13)6(9(14,15)16)23-7(22)21-3-1-20(2-4-21)5-10(17,18)19/h6H,1-5H2/q-1
InChIKeyVFNUKLUMTSBOOK-UHFFFAOYSA-N
MW360.99 g/mol
LogP2.62
Rot. Bonds3

About trifluoro-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]boranuide

trifluoro-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]boranuide (PubChem CID 140741496) has the molecular formula C9H11BF9N2O2- and a molecular weight of 360.99 g/mol. Its IUPAC name is trifluoro-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]boranuide
PubChem CID140741496
Molecular FormulaC9H11BF9N2O2-
Molecular Weight360.99 g/mol
Exact Mass361.08
IUPAC Nametrifluoro-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]boranuide
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(C[B-](F)(F)F)CC1
InChIInChI=1S/C9H11BF9N2O2/c11-8(12,13)6(9(14,15)16)23-7(22)21-3-1-20(2-4-21)5-10(17,18)19/h6H,1-5H2/q-1
InChIKeyVFNUKLUMTSBOOK-UHFFFAOYSA-N
XLogP2.62
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.99
LogP ≤ 52.62
H-Bond Donors ≤ 50
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-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]boranuide?
The IUPAC name of trifluoro-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]boranuide (CID 140741496) is trifluoro-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]boranuide.
What is the SMILES notation for trifluoro-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]boranuide?
The canonical SMILES for trifluoro-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]boranuide is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(C[B-](F)(F)F)CC1.
What is the InChIKey of trifluoro-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]boranuide?
The InChIKey is VFNUKLUMTSBOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BF9N2O2/c11-8(12,13)6(9(14,15)16)23-7(22)21-3-1-20(2-4-21)5-10(17,18)19/h6H,1-5H2/q-1.
What are the key properties of trifluoro-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]boranuide?
trifluoro-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]boranuide has a molecular weight of 360.99 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]boranuide is sourced from PubChem (CID 140741496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).