(3R)-3-benzyl-1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane tetrafluoroborate

C14H20BClF4N2 — CID 140692440

IUPAC(3R)-3-benzyl-1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane tetrafluoroborate
SMILESClC[N+]12CCN(CC1)[C@H](Cc1ccccc1)C2.F[B-](F)(F)F
InChIInChI=1S/C14H20ClN2.BF4/c15-12-17-8-6-16(7-9-17)14(11-17)10-13-4-2-1-3-5-13;2-1(3,4)5/h1-5,14H,6-12H2;/q+1;-1/t14-;/m1./s1
InChIKeyWQBQGMNKZBTUBV-PFEQFJNWSA-N
MW338.58 g/mol
LogP3.24
Rot. Bonds3

About (3R)-3-benzyl-1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane tetrafluoroborate

(3R)-3-benzyl-1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane tetrafluoroborate (PubChem CID 140692440) has the molecular formula C14H20BClF4N2 and a molecular weight of 338.58 g/mol. Its IUPAC name is (3R)-3-benzyl-1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane tetrafluoroborate.

Molecular Properties

Compound Name(3R)-3-benzyl-1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane tetrafluoroborate
PubChem CID140692440
Molecular FormulaC14H20BClF4N2
Molecular Weight338.58 g/mol
Exact Mass338.13
IUPAC Name(3R)-3-benzyl-1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane tetrafluoroborate
SMILESClC[N+]12CCN(CC1)[C@H](Cc1ccccc1)C2.F[B-](F)(F)F
InChIInChI=1S/C14H20ClN2.BF4/c15-12-17-8-6-16(7-9-17)14(11-17)10-13-4-2-1-3-5-13;2-1(3,4)5/h1-5,14H,6-12H2;/q+1;-1/t14-;/m1./s1
InChIKeyWQBQGMNKZBTUBV-PFEQFJNWSA-N
XLogP3.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.58
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (3R)-3-benzyl-1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane tetrafluoroborate with MolForge

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

Launch Full Analysis

Related Compounds

2,5-dibenzyl-1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane
CID 90143278
6-benzyl-1,3-dimethyl-5-aza-1-azoniabicyclo[3.2.2]nonane
CID 123382213
(2S,5S)-2,5-dibenzyl-1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
CID 90119376
2-benzyl-1,4,7-trimethyl-1,4,7-triazonane
CID 19975076
(2R)-2-benzyl-1-methylaziridine
CID 87174257
(2R,5S)-1,2-dibenzyl-5-methylpyrrolidine
CID 101143886
2-benzyl-1-phenylazetidine
CID 163998842
1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane hydroxide
CID 22476650
1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride
CID 2828915
(5S)-1,5-dibenzylpyrazolidin-3-one
CID 102075291
3-benzyl-4-methylmorpholine;ethane
CID 168940239
1-(2-chloroethyl)-4-(2-phenylethyl)piperazine
CID 10264250

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane tetrafluoroborate?
The IUPAC name of (3R)-3-benzyl-1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane tetrafluoroborate (CID 140692440) is (3R)-3-benzyl-1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane tetrafluoroborate.
What is the SMILES notation for (3R)-3-benzyl-1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane tetrafluoroborate?
The canonical SMILES for (3R)-3-benzyl-1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane tetrafluoroborate is ClC[N+]12CCN(CC1)[C@H](Cc1ccccc1)C2.F[B-](F)(F)F.
What is the InChIKey of (3R)-3-benzyl-1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane tetrafluoroborate?
The InChIKey is WQBQGMNKZBTUBV-PFEQFJNWSA-N. The full InChI is InChI=1S/C14H20ClN2.BF4/c15-12-17-8-6-16(7-9-17)14(11-17)10-13-4-2-1-3-5-13;2-1(3,4)5/h1-5,14H,6-12H2;/q+1;-1/t14-;/m1./s1.
What are the key properties of (3R)-3-benzyl-1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane tetrafluoroborate?
(3R)-3-benzyl-1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane tetrafluoroborate has a molecular weight of 338.58 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane tetrafluoroborate is sourced from PubChem (CID 140692440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).