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

C9H18BF6NO — CID 87174967

IUPAC1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide
SMILESCC[N+]1(COC)CCCC1.F[B-](F)(F)C(F)(F)F
InChIInChI=1S/C8H18NO.CBF6/c1-3-9(8-10-2)6-4-5-7-9;3-1(4,5)2(6,7)8/h3-8H2,1-2H3;/q+1;-1
InChIKeyNVEMETJCXNUICM-UHFFFAOYSA-N
MW281.05 g/mol
LogP3.16
Rot. Bonds3

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

1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide (PubChem CID 87174967) has the molecular formula C9H18BF6NO and a molecular weight of 281.05 g/mol. Its IUPAC name is 1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide.

Molecular Properties

Compound Name1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide
PubChem CID87174967
Molecular FormulaC9H18BF6NO
Molecular Weight281.05 g/mol
Exact Mass281.14
IUPAC Name1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide
SMILESCC[N+]1(COC)CCCC1.F[B-](F)(F)C(F)(F)F
InChIInChI=1S/C8H18NO.CBF6/c1-3-9(8-10-2)6-4-5-7-9;3-1(4,5)2(6,7)8/h3-8H2,1-2H3;/q+1;-1
InChIKeyNVEMETJCXNUICM-UHFFFAOYSA-N
XLogP3.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.05
LogP ≤ 53.16
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'}

Analyze 1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide?
The IUPAC name of 1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide (CID 87174967) is 1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide.
What is the SMILES notation for 1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide?
The canonical SMILES for 1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide is CC[N+]1(COC)CCCC1.F[B-](F)(F)C(F)(F)F.
What is the InChIKey of 1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide?
The InChIKey is NVEMETJCXNUICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18NO.CBF6/c1-3-9(8-10-2)6-4-5-7-9;3-1(4,5)2(6,7)8/h3-8H2,1-2H3;/q+1;-1.
What are the key properties of 1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide?
1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide has a molecular weight of 281.05 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide is sourced from PubChem (CID 87174967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).