3-butyl-1-dodecylpyrrolidine;hydrofluoride

C20H42FN — CID 175874831

IUPAC3-butyl-1-dodecylpyrrolidine;hydrofluoride
SMILESCCCCCCCCCCCCN1CCC(CCCC)C1.F
InChIInChI=1S/C20H41N.FH/c1-3-5-7-8-9-10-11-12-13-14-17-21-18-16-20(19-21)15-6-4-2;/h20H,3-19H2,1-2H3;1H
InChIKeyILPAZIHZMCNMLB-UHFFFAOYSA-N
MW315.56 g/mol
LogP6.57
Rot. Bonds14

About 3-butyl-1-dodecylpyrrolidine;hydrofluoride

3-butyl-1-dodecylpyrrolidine;hydrofluoride (PubChem CID 175874831) has the molecular formula C20H42FN and a molecular weight of 315.56 g/mol. Its IUPAC name is 3-butyl-1-dodecylpyrrolidine;hydrofluoride.

Molecular Properties

Compound Name3-butyl-1-dodecylpyrrolidine;hydrofluoride
PubChem CID175874831
Molecular FormulaC20H42FN
Molecular Weight315.56 g/mol
Exact Mass315.33
IUPAC Name3-butyl-1-dodecylpyrrolidine;hydrofluoride
SMILESCCCCCCCCCCCCN1CCC(CCCC)C1.F
InChIInChI=1S/C20H41N.FH/c1-3-5-7-8-9-10-11-12-13-14-17-21-18-16-20(19-21)15-6-4-2;/h20H,3-19H2,1-2H3;1H
InChIKeyILPAZIHZMCNMLB-UHFFFAOYSA-N
XLogP6.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.56
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-1-hexylpyrrolidine
CID 171570679
1-octyl-3-propylpyrrolidine;hydrochloride
CID 175874915
3-butyl-1-dodecylpiperidine
CID 171569666
4-butyl-1-octylpiperidine
CID 171570418
2-(1-hexylpyrrolidin-3-yl)ethanol
CID 115648154
3-butyl-1-decylpiperidine;hydrochloride
CID 175874858
1,3-di(tridecyl)piperidine
CID 162511834
3-butyl-1-octylpyrrolidine;trifluoromethanesulfonic acid
CID 175584167
4-butyl-1-heptylpiperidine;formonitrile
CID 175849547
3-butyl-1-pentylpiperidine;formonitrile
CID 175874905
methanesulfonic acid;3-propyl-1-undecylpyrrolidine
CID 175583715
1-hexyl-3-(2-methylpropyl)pyrrolidine
CID 169242044

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-dodecylpyrrolidine;hydrofluoride?
The IUPAC name of 3-butyl-1-dodecylpyrrolidine;hydrofluoride (CID 175874831) is 3-butyl-1-dodecylpyrrolidine;hydrofluoride.
What is the SMILES notation for 3-butyl-1-dodecylpyrrolidine;hydrofluoride?
The canonical SMILES for 3-butyl-1-dodecylpyrrolidine;hydrofluoride is CCCCCCCCCCCCN1CCC(CCCC)C1.F.
What is the InChIKey of 3-butyl-1-dodecylpyrrolidine;hydrofluoride?
The InChIKey is ILPAZIHZMCNMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N.FH/c1-3-5-7-8-9-10-11-12-13-14-17-21-18-16-20(19-21)15-6-4-2;/h20H,3-19H2,1-2H3;1H.
What are the key properties of 3-butyl-1-dodecylpyrrolidine;hydrofluoride?
3-butyl-1-dodecylpyrrolidine;hydrofluoride has a molecular weight of 315.56 g/mol, XLogP of 6.57, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-dodecylpyrrolidine;hydrofluoride is sourced from PubChem (CID 175874831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).