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

C12H18FN — CID 142422627

IUPAC1-[(3E)-3-fluoro-4-methylhexa-1,3,5-trien-2-yl]-3-methylpyrrolidine
SMILESC=C/C(C)=C(/F)C(=C)N1CCC(C)C1
InChIInChI=1S/C12H18FN/c1-5-10(3)12(13)11(4)14-7-6-9(2)8-14/h5,9H,1,4,6-8H2,2-3H3/b12-10+
InChIKeyIVDLIJHOVKDFHG-ZRDIBKRKSA-N
MW195.28 g/mol
LogP3.27
Rot. Bonds3

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

1-[(3E)-3-fluoro-4-methylhexa-1,3,5-trien-2-yl]-3-methylpyrrolidine (PubChem CID 142422627) has the molecular formula C12H18FN and a molecular weight of 195.28 g/mol. Its IUPAC name is 1-[(3E)-3-fluoro-4-methylhexa-1,3,5-trien-2-yl]-3-methylpyrrolidine.

Molecular Properties

Compound Name1-[(3E)-3-fluoro-4-methylhexa-1,3,5-trien-2-yl]-3-methylpyrrolidine
PubChem CID142422627
Molecular FormulaC12H18FN
Molecular Weight195.28 g/mol
Exact Mass195.14
IUPAC Name1-[(3E)-3-fluoro-4-methylhexa-1,3,5-trien-2-yl]-3-methylpyrrolidine
SMILESC=C/C(C)=C(/F)C(=C)N1CCC(C)C1
InChIInChI=1S/C12H18FN/c1-5-10(3)12(13)11(4)14-7-6-9(2)8-14/h5,9H,1,4,6-8H2,2-3H3/b12-10+
InChIKeyIVDLIJHOVKDFHG-ZRDIBKRKSA-N
XLogP3.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(3E,5E)-6-fluoroocta-1,3,5-trien-4-yl]-3-methylpyrrolidine
CID 132150725
1-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]-3-methylpyrrolidine
CID 142421995
1-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3-methylpyrrolidine
CID 142422467
3,3-difluoro-1-[(3E)-4-propan-2-ylhexa-1,3,5-trien-3-yl]pyrrolidine
CID 142482447
3-fluoro-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine
CID 144746560
3,3-difluoro-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine;ethane
CID 144746654
4-ethenyl-3-(1-fluoroethenyl)-1-methyl-5-methylidene-2H-pyrrole
CID 145157835
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
4-(fluoromethyl)-5-[(Z)-3-fluoroprop-1-enyl]-1,1,3-trimethyl-2,3-dihydropyrrol-1-ium
CID 163998090
1-[(3Z)-3,4-difluorohexa-1,3,5-trien-2-yl]-3,4-dimethylpyrrolidine
CID 142422852
1-[(3Z,4Z)-3-ethylidene-4-(2-fluoroprop-2-enylidene)cyclohexa-1,5-dien-1-yl]-3-methylpyrrolidine
CID 144839949

Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-3-fluoro-4-methylhexa-1,3,5-trien-2-yl]-3-methylpyrrolidine?
The IUPAC name of 1-[(3E)-3-fluoro-4-methylhexa-1,3,5-trien-2-yl]-3-methylpyrrolidine (CID 142422627) is 1-[(3E)-3-fluoro-4-methylhexa-1,3,5-trien-2-yl]-3-methylpyrrolidine.
What is the SMILES notation for 1-[(3E)-3-fluoro-4-methylhexa-1,3,5-trien-2-yl]-3-methylpyrrolidine?
The canonical SMILES for 1-[(3E)-3-fluoro-4-methylhexa-1,3,5-trien-2-yl]-3-methylpyrrolidine is C=C/C(C)=C(/F)C(=C)N1CCC(C)C1.
What is the InChIKey of 1-[(3E)-3-fluoro-4-methylhexa-1,3,5-trien-2-yl]-3-methylpyrrolidine?
The InChIKey is IVDLIJHOVKDFHG-ZRDIBKRKSA-N. The full InChI is InChI=1S/C12H18FN/c1-5-10(3)12(13)11(4)14-7-6-9(2)8-14/h5,9H,1,4,6-8H2,2-3H3/b12-10+.
What are the key properties of 1-[(3E)-3-fluoro-4-methylhexa-1,3,5-trien-2-yl]-3-methylpyrrolidine?
1-[(3E)-3-fluoro-4-methylhexa-1,3,5-trien-2-yl]-3-methylpyrrolidine has a molecular weight of 195.28 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-3-fluoro-4-methylhexa-1,3,5-trien-2-yl]-3-methylpyrrolidine is sourced from PubChem (CID 142422627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).