1,1-dibutylpyrrolidin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide

C14H26BF8N — CID 87861029

IUPAC1,1-dibutylpyrrolidin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide
SMILESCCCC[N+]1(CCCC)CCCC1.F[B-](F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H26N.C2BF8/c1-3-5-9-13(10-6-4-2)11-7-8-12-13;4-1(5,2(6,7)8)3(9,10)11/h3-12H2,1-2H3;/q+1;-1
InChIKeyUCRPJNRDFMPJOV-UHFFFAOYSA-N
MW371.17 g/mol
LogP5.77
Rot. Bonds7

About 1,1-dibutylpyrrolidin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide

1,1-dibutylpyrrolidin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide (PubChem CID 87861029) has the molecular formula C14H26BF8N and a molecular weight of 371.17 g/mol. Its IUPAC name is 1,1-dibutylpyrrolidin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide.

Molecular Properties

Compound Name1,1-dibutylpyrrolidin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide
PubChem CID87861029
Molecular FormulaC14H26BF8N
Molecular Weight371.17 g/mol
Exact Mass371.20
IUPAC Name1,1-dibutylpyrrolidin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide
SMILESCCCC[N+]1(CCCC)CCCC1.F[B-](F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H26N.C2BF8/c1-3-5-9-13(10-6-4-2)11-7-8-12-13;4-1(5,2(6,7)8)3(9,10)11/h3-12H2,1-2H3;/q+1;-1
InChIKeyUCRPJNRDFMPJOV-UHFFFAOYSA-N
XLogP5.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.17
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dibutylpyrrolidin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide?
The IUPAC name of 1,1-dibutylpyrrolidin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide (CID 87861029) is 1,1-dibutylpyrrolidin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide.
What is the SMILES notation for 1,1-dibutylpyrrolidin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide?
The canonical SMILES for 1,1-dibutylpyrrolidin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide is CCCC[N+]1(CCCC)CCCC1.F[B-](F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1-dibutylpyrrolidin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide?
The InChIKey is UCRPJNRDFMPJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N.C2BF8/c1-3-5-9-13(10-6-4-2)11-7-8-12-13;4-1(5,2(6,7)8)3(9,10)11/h3-12H2,1-2H3;/q+1;-1.
What are the key properties of 1,1-dibutylpyrrolidin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide?
1,1-dibutylpyrrolidin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide has a molecular weight of 371.17 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutylpyrrolidin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide is sourced from PubChem (CID 87861029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).