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

C16H23F2NO — CID 163746665

IUPAC3-(3,5-difluorohepta-1,3,5-trien-2-yl)-1-(oxan-4-yl)pyrrolidine
SMILESC=C(C(F)=CC(F)=CC)C1CCN(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
InChIKeyLMLUAVYSHVACSL-UHFFFAOYSA-N
MW283.36 g/mol
LogP3.77
Rot. Bonds4

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

3-(3,5-difluorohepta-1,3,5-trien-2-yl)-1-(oxan-4-yl)pyrrolidine (PubChem CID 163746665) has the molecular formula C16H23F2NO and a molecular weight of 283.36 g/mol. Its IUPAC name is 3-(3,5-difluorohepta-1,3,5-trien-2-yl)-1-(oxan-4-yl)pyrrolidine.

Molecular Properties

Compound Name3-(3,5-difluorohepta-1,3,5-trien-2-yl)-1-(oxan-4-yl)pyrrolidine
PubChem CID163746665
Molecular FormulaC16H23F2NO
Molecular Weight283.36 g/mol
Exact Mass283.17
IUPAC Name3-(3,5-difluorohepta-1,3,5-trien-2-yl)-1-(oxan-4-yl)pyrrolidine
SMILESC=C(C(F)=CC(F)=CC)C1CCN(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
InChIKeyLMLUAVYSHVACSL-UHFFFAOYSA-N
XLogP3.77
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)pyrrolidine 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)pyrrolidin-1-ium
CID 163746664
1-(3-fluoro-4-methyloxan-4-yl)-4-[(2E,5Z)-4-methylidenehepta-2,5-dien-2-yl]piperidine
CID 168181029

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorohepta-1,3,5-trien-2-yl)-1-(oxan-4-yl)pyrrolidine?
The IUPAC name of 3-(3,5-difluorohepta-1,3,5-trien-2-yl)-1-(oxan-4-yl)pyrrolidine (CID 163746665) is 3-(3,5-difluorohepta-1,3,5-trien-2-yl)-1-(oxan-4-yl)pyrrolidine.
What is the SMILES notation for 3-(3,5-difluorohepta-1,3,5-trien-2-yl)-1-(oxan-4-yl)pyrrolidine?
The canonical SMILES for 3-(3,5-difluorohepta-1,3,5-trien-2-yl)-1-(oxan-4-yl)pyrrolidine is C=C(C(F)=CC(F)=CC)C1CCN(C2CCOCC2)C1.
What is the InChIKey of 3-(3,5-difluorohepta-1,3,5-trien-2-yl)-1-(oxan-4-yl)pyrrolidine?
The InChIKey is LMLUAVYSHVACSL-UHFFFAOYSA-N. 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.
What are the key properties of 3-(3,5-difluorohepta-1,3,5-trien-2-yl)-1-(oxan-4-yl)pyrrolidine?
3-(3,5-difluorohepta-1,3,5-trien-2-yl)-1-(oxan-4-yl)pyrrolidine has a molecular weight of 283.36 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 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)pyrrolidine is sourced from PubChem (CID 163746665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).