3-fluoro-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine

C11H16FN — CID 144746560

IUPAC3-fluoro-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine
SMILESC=C/C(=C\C(=C)C)N1CCC(F)C1
InChIInChI=1S/C11H16FN/c1-4-11(7-9(2)3)13-6-5-10(12)8-13/h4,7,10H,1-2,5-6,8H2,3H3/b11-7+
InChIKeyOEOGWJCQLOZQDN-YRNVUSSQSA-N
MW181.25 g/mol
LogP2.68
Rot. Bonds3

About 3-fluoro-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine

3-fluoro-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine (PubChem CID 144746560) has the molecular formula C11H16FN and a molecular weight of 181.25 g/mol. Its IUPAC name is 3-fluoro-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine.

Molecular Properties

Compound Name3-fluoro-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine
PubChem CID144746560
Molecular FormulaC11H16FN
Molecular Weight181.25 g/mol
Exact Mass181.13
IUPAC Name3-fluoro-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine
SMILESC=C/C(=C\C(=C)C)N1CCC(F)C1
InChIInChI=1S/C11H16FN/c1-4-11(7-9(2)3)13-6-5-10(12)8-13/h4,7,10H,1-2,5-6,8H2,3H3/b11-7+
InChIKeyOEOGWJCQLOZQDN-YRNVUSSQSA-N
XLogP2.68
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 ≤ 52.68
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

2-[(1-ethylpyrrolidin-2-ylidene)-fluoromethyl]-1-methyl-2H-pyridine
CID 59955801
(3Z,5E,8Z)-5-fluoro-1,8-dimethyl-2-methylidene-1-azacycloundeca-3,5,8-triene
CID 89299112
(3Z)-3-(1-fluoro-3-methylbut-2-enylidene)-1-methyl-4-methylidenepyrrolidine
CID 121388651
2-N-(2-fluoroethyl)-2-N-hexa-3,5-dien-3-yl-6-N,6-N,3-trimethylhepta-1,3,5-triene-2,6-diamine
CID 123501893
6-(4-fluoropent-2-enylidene)-N,N-dimethylcyclohexa-1,3-dien-1-amine
CID 123629047
1-Buta-1,3-dien-2-yl-2-(4-fluoropenta-2,4-dien-2-yl)pyrrolidine
CID 123874356
1-[(3E,5E)-6-fluoroocta-1,3,5-trien-4-yl]-3-methylpyrrolidine
CID 132150725
1-[(3E,5Z)-4-fluoro-2-methylidenehepta-3,5-dienyl]pyrrolidine
CID 134549535
(3Z,5Z)-N-ethenyl-3-fluoro-N,5-dimethyl-8-methylidenedeca-3,5,9-trien-4-amine
CID 138564061
1-(4-Fluoro-5-methylcyclohexa-1,5-dien-1-yl)pyrrolidine
CID 139317881
1-[(2E)-2-ethyl-5-methylhexa-2,4-dienyl]-3,3-difluoropyrrolidine
CID 139317991
1-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]-3-methylpyrrolidine
CID 142421995

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine?
The IUPAC name of 3-fluoro-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine (CID 144746560) is 3-fluoro-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine.
What is the SMILES notation for 3-fluoro-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine?
The canonical SMILES for 3-fluoro-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine is C=C/C(=C\C(=C)C)N1CCC(F)C1.
What is the InChIKey of 3-fluoro-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine?
The InChIKey is OEOGWJCQLOZQDN-YRNVUSSQSA-N. The full InChI is InChI=1S/C11H16FN/c1-4-11(7-9(2)3)13-6-5-10(12)8-13/h4,7,10H,1-2,5-6,8H2,3H3/b11-7+.
What are the key properties of 3-fluoro-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine?
3-fluoro-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine has a molecular weight of 181.25 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine is sourced from PubChem (CID 144746560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).