1-butyl-1-(methoxymethyl)pyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide

C11H22BF6NO — CID 87174979

IUPAC1-butyl-1-(methoxymethyl)pyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide
SMILESCCCC[N+]1(COC)CCCC1.F[B-](F)(F)C(F)(F)F
InChIInChI=1S/C10H22NO.CBF6/c1-3-4-7-11(10-12-2)8-5-6-9-11;3-1(4,5)2(6,7)8/h3-10H2,1-2H3;/q+1;-1
InChIKeyACDQZTARSQQDTB-UHFFFAOYSA-N
MW309.10 g/mol
LogP3.94
Rot. Bonds5

About 1-butyl-1-(methoxymethyl)pyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide

1-butyl-1-(methoxymethyl)pyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide (PubChem CID 87174979) has the molecular formula C11H22BF6NO and a molecular weight of 309.10 g/mol. Its IUPAC name is 1-butyl-1-(methoxymethyl)pyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide.

Molecular Properties

Compound Name1-butyl-1-(methoxymethyl)pyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide
PubChem CID87174979
Molecular FormulaC11H22BF6NO
Molecular Weight309.10 g/mol
Exact Mass309.17
IUPAC Name1-butyl-1-(methoxymethyl)pyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide
SMILESCCCC[N+]1(COC)CCCC1.F[B-](F)(F)C(F)(F)F
InChIInChI=1S/C10H22NO.CBF6/c1-3-4-7-11(10-12-2)8-5-6-9-11;3-1(4,5)2(6,7)8/h3-10H2,1-2H3;/q+1;-1
InChIKeyACDQZTARSQQDTB-UHFFFAOYSA-N
XLogP3.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.10
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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-butyl-1-(methoxymethyl)pyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide?
The IUPAC name of 1-butyl-1-(methoxymethyl)pyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide (CID 87174979) is 1-butyl-1-(methoxymethyl)pyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide.
What is the SMILES notation for 1-butyl-1-(methoxymethyl)pyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide?
The canonical SMILES for 1-butyl-1-(methoxymethyl)pyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide is CCCC[N+]1(COC)CCCC1.F[B-](F)(F)C(F)(F)F.
What is the InChIKey of 1-butyl-1-(methoxymethyl)pyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide?
The InChIKey is ACDQZTARSQQDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22NO.CBF6/c1-3-4-7-11(10-12-2)8-5-6-9-11;3-1(4,5)2(6,7)8/h3-10H2,1-2H3;/q+1;-1.
What are the key properties of 1-butyl-1-(methoxymethyl)pyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide?
1-butyl-1-(methoxymethyl)pyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide has a molecular weight of 309.10 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-(methoxymethyl)pyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide is sourced from PubChem (CID 87174979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).