3-(3,5-difluorohepta-1,3,5-trien-2-yl)-1-(oxan-4-yl)pyrrolidin-1-ium

C16H24F2NO+ — CID 163746664

IUPAC3-(3,5-difluorohepta-1,3,5-trien-2-yl)-1-(oxan-4-yl)pyrrolidin-1-ium
SMILESC=C(C(F)=CC(F)=CC)C1CC[NH+](C2CCOCC2)C1
InChIInChI=1S/C16H23F2NO/c1-3-14(17)10-16(18)12(2)13-4-7-19(11-13)15-5-8-20-9-6-15/h3,10,13,15H,2,4-9,11H2,1H3/p+1
InChIKeyLMLUAVYSHVACSL-UHFFFAOYSA-O
MW284.37 g/mol
LogP2.35
Rot. Bonds4

About 3-(3,5-difluorohepta-1,3,5-trien-2-yl)-1-(oxan-4-yl)pyrrolidin-1-ium

3-(3,5-difluorohepta-1,3,5-trien-2-yl)-1-(oxan-4-yl)pyrrolidin-1-ium (PubChem CID 163746664) has the molecular formula C16H24F2NO+ and a molecular weight of 284.37 g/mol. Its IUPAC name is 3-(3,5-difluorohepta-1,3,5-trien-2-yl)-1-(oxan-4-yl)pyrrolidin-1-ium.

Molecular Properties

Compound Name3-(3,5-difluorohepta-1,3,5-trien-2-yl)-1-(oxan-4-yl)pyrrolidin-1-ium
PubChem CID163746664
Molecular FormulaC16H24F2NO+
Molecular Weight284.37 g/mol
Exact Mass284.18
IUPAC Name3-(3,5-difluorohepta-1,3,5-trien-2-yl)-1-(oxan-4-yl)pyrrolidin-1-ium
SMILESC=C(C(F)=CC(F)=CC)C1CC[NH+](C2CCOCC2)C1
InChIInChI=1S/C16H23F2NO/c1-3-14(17)10-16(18)12(2)13-4-7-19(11-13)15-5-8-20-9-6-15/h3,10,13,15H,2,4-9,11H2,1H3/p+1
InChIKeyLMLUAVYSHVACSL-UHFFFAOYSA-O
XLogP2.35
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(3,5-difluorohepta-1,3,5-trien-2-yl)-1-(oxan-4-yl)pyrrolidin-1-ium 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

3-(3,5-Difluorohepta-1,3,5-trien-2-yl)-1-(oxan-4-yl)pyrrolidine
CID 163746665
chromium;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine;4-methyloxane
CID 177146483
chromium;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine;3-methyloxane
CID 177146506
3-[(Z)-1-(oxan-4-yl)prop-1-en-2-yl]pyrrolidine
CID 131430811
2-[(Z)-1-(oxan-4-yl)prop-1-en-2-yl]pyrrolidine
CID 133675845

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorohepta-1,3,5-trien-2-yl)-1-(oxan-4-yl)pyrrolidin-1-ium?
The IUPAC name of 3-(3,5-difluorohepta-1,3,5-trien-2-yl)-1-(oxan-4-yl)pyrrolidin-1-ium (CID 163746664) is 3-(3,5-difluorohepta-1,3,5-trien-2-yl)-1-(oxan-4-yl)pyrrolidin-1-ium.
What is the SMILES notation for 3-(3,5-difluorohepta-1,3,5-trien-2-yl)-1-(oxan-4-yl)pyrrolidin-1-ium?
The canonical SMILES for 3-(3,5-difluorohepta-1,3,5-trien-2-yl)-1-(oxan-4-yl)pyrrolidin-1-ium is C=C(C(F)=CC(F)=CC)C1CC[NH+](C2CCOCC2)C1.
What is the InChIKey of 3-(3,5-difluorohepta-1,3,5-trien-2-yl)-1-(oxan-4-yl)pyrrolidin-1-ium?
The InChIKey is LMLUAVYSHVACSL-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23F2NO/c1-3-14(17)10-16(18)12(2)13-4-7-19(11-13)15-5-8-20-9-6-15/h3,10,13,15H,2,4-9,11H2,1H3/p+1.
What are the key properties of 3-(3,5-difluorohepta-1,3,5-trien-2-yl)-1-(oxan-4-yl)pyrrolidin-1-ium?
3-(3,5-difluorohepta-1,3,5-trien-2-yl)-1-(oxan-4-yl)pyrrolidin-1-ium has a molecular weight of 284.37 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorohepta-1,3,5-trien-2-yl)-1-(oxan-4-yl)pyrrolidin-1-ium is sourced from PubChem (CID 163746664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).