1-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]-3-methylpyrrolidine

C11H16FN — CID 142421995

IUPAC1-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]-3-methylpyrrolidine
SMILESC=C/C(F)=C\C(=C)N1CCC(C)C1
InChIInChI=1S/C11H16FN/c1-4-11(12)7-10(3)13-6-5-9(2)8-13/h4,7,9H,1,3,5-6,8H2,2H3/b11-7+
InChIKeyOFLNTFYQDQDVDM-YRNVUSSQSA-N
MW181.25 g/mol
LogP2.88
Rot. Bonds3

About 1-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]-3-methylpyrrolidine

1-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]-3-methylpyrrolidine (PubChem CID 142421995) has the molecular formula C11H16FN and a molecular weight of 181.25 g/mol. Its IUPAC name is 1-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]-3-methylpyrrolidine.

Molecular Properties

Compound Name1-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]-3-methylpyrrolidine
PubChem CID142421995
Molecular FormulaC11H16FN
Molecular Weight181.25 g/mol
Exact Mass181.13
IUPAC Name1-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]-3-methylpyrrolidine
SMILESC=C/C(F)=C\C(=C)N1CCC(C)C1
InChIInChI=1S/C11H16FN/c1-4-11(12)7-10(3)13-6-5-9(2)8-13/h4,7,9H,1,3,5-6,8H2,2H3/b11-7+
InChIKeyOFLNTFYQDQDVDM-YRNVUSSQSA-N
XLogP2.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.25
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]-3-methylpyrrolidine 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

1-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]-2-methylpyrrolidine
CID 130392713
1-[(3E,5E)-6-fluoroocta-1,3,5-trien-4-yl]-3-methylpyrrolidine
CID 132150725
1-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3-methylpyrrolidine
CID 142422467
1-[(3E)-3-fluoro-4-methylhexa-1,3,5-trien-2-yl]-3-methylpyrrolidine
CID 142422627
3-fluoro-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine
CID 144746560
1-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-3-yl]pyrrolidine
CID 153557606
1-[(3E,5Z)-2-fluorohepta-1,3,5-trien-4-yl]pyrrolidine
CID 156099662
1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3-propan-2-ylazetidine
CID 170144255
1-[(3Z)-3,4-difluorohexa-1,3,5-trien-2-yl]-3,4-dimethylpyrrolidine
CID 142422852
1-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]-3-propylpyrrolidine
CID 143075769
1-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]pyrrolidine
CID 145564519
(3S)-1-[(3E)-5-fluoropenta-1,3-dien-2-yl]-3-methylpyrrolidine
CID 171516682

Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]-3-methylpyrrolidine?
The IUPAC name of 1-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]-3-methylpyrrolidine (CID 142421995) is 1-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]-3-methylpyrrolidine.
What is the SMILES notation for 1-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]-3-methylpyrrolidine?
The canonical SMILES for 1-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]-3-methylpyrrolidine is C=C/C(F)=C\C(=C)N1CCC(C)C1.
What is the InChIKey of 1-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]-3-methylpyrrolidine?
The InChIKey is OFLNTFYQDQDVDM-YRNVUSSQSA-N. The full InChI is InChI=1S/C11H16FN/c1-4-11(12)7-10(3)13-6-5-9(2)8-13/h4,7,9H,1,3,5-6,8H2,2H3/b11-7+.
What are the key properties of 1-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]-3-methylpyrrolidine?
1-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]-3-methylpyrrolidine has a molecular weight of 181.25 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]-3-methylpyrrolidine is sourced from PubChem (CID 142421995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).