trifluoro-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]azaniumyl]methyl]boranuide

C11H22BF3N2O2 — CID 102457603

IUPACtrifluoro-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]azaniumyl]methyl]boranuide
SMILESCC(C)(C)OC(=O)N1CCC([NH2+]C[B-](F)(F)F)CC1
InChIInChI=1S/C11H21BF3N2O2/c1-11(2,3)19-10(18)17-6-4-9(5-7-17)16-8-12(13,14)15/h9,16H,4-8H2,1-3H3/q-1/p+1
InChIKeyGRAQQQARTKYKFH-UHFFFAOYSA-O
MW282.11 g/mol
LogP1.34
Rot. Bonds3

About trifluoro-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]azaniumyl]methyl]boranuide

trifluoro-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]azaniumyl]methyl]boranuide (PubChem CID 102457603) has the molecular formula C11H22BF3N2O2 and a molecular weight of 282.11 g/mol. Its IUPAC name is trifluoro-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]azaniumyl]methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]azaniumyl]methyl]boranuide
PubChem CID102457603
Molecular FormulaC11H22BF3N2O2
Molecular Weight282.11 g/mol
Exact Mass282.17
IUPAC Nametrifluoro-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]azaniumyl]methyl]boranuide
SMILESCC(C)(C)OC(=O)N1CCC([NH2+]C[B-](F)(F)F)CC1
InChIInChI=1S/C11H21BF3N2O2/c1-11(2,3)19-10(18)17-6-4-9(5-7-17)16-8-12(13,14)15/h9,16H,4-8H2,1-3H3/q-1/p+1
InChIKeyGRAQQQARTKYKFH-UHFFFAOYSA-O
XLogP1.34
TPSA46.15 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.11
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 4-(aminomethyl)-5-methylazepane-1-carboxylate
CID 84801702
tert-butyl 4-(hydroxymethylsulfanyl)piperidine-1-carboxylate;ethane
CID 142541319
furan-2-ylmethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]azanium
CID 6989299
tert-butyl (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate
CID 124523390
tert-butyl 4-aminosulfanylpiperidine-1-carboxylate
CID 135202849
tert-butyl 4-(methylsulfanylmethyl)piperidine-1-carboxylate
CID 21087276
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
tert-butyl 4-(2-fluoro-3-hydroxypropyl)piperidine-1-carboxylate
CID 53302080
tert-butyl 4-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate;hydrochloride
CID 56965527
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240

Frequently Asked Questions

What is the IUPAC name of trifluoro-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]azaniumyl]methyl]boranuide?
The IUPAC name of trifluoro-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]azaniumyl]methyl]boranuide (CID 102457603) is trifluoro-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]azaniumyl]methyl]boranuide.
What is the SMILES notation for trifluoro-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]azaniumyl]methyl]boranuide?
The canonical SMILES for trifluoro-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]azaniumyl]methyl]boranuide is CC(C)(C)OC(=O)N1CCC([NH2+]C[B-](F)(F)F)CC1.
What is the InChIKey of trifluoro-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]azaniumyl]methyl]boranuide?
The InChIKey is GRAQQQARTKYKFH-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H21BF3N2O2/c1-11(2,3)19-10(18)17-6-4-9(5-7-17)16-8-12(13,14)15/h9,16H,4-8H2,1-3H3/q-1/p+1.
What are the key properties of trifluoro-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]azaniumyl]methyl]boranuide?
trifluoro-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]azaniumyl]methyl]boranuide has a molecular weight of 282.11 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]azaniumyl]methyl]boranuide is sourced from PubChem (CID 102457603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).