(2R)-1-ethyl-2-[(3Z,5E)-6-fluorohepta-1,3,5-trien-2-yl]pyrrolidine

C13H20FN — CID 167141132

IUPAC(2R)-1-ethyl-2-[(3Z,5E)-6-fluorohepta-1,3,5-trien-2-yl]pyrrolidine
SMILESC=C(/C=C\C=C(/C)F)[C@H]1CCCN1CC
InChIInChI=1S/C13H20FN/c1-4-15-10-6-9-13(15)11(2)7-5-8-12(3)14/h5,7-8,13H,2,4,6,9-10H2,1,3H3/b7-5-,12-8+/t13-/m1/s1
InChIKeyYKVKRDKNTCDSAJ-QSPZINCISA-N
MW209.31 g/mol
LogP3.46
Rot. Bonds4

About (2R)-1-ethyl-2-[(3Z,5E)-6-fluorohepta-1,3,5-trien-2-yl]pyrrolidine

(2R)-1-ethyl-2-[(3Z,5E)-6-fluorohepta-1,3,5-trien-2-yl]pyrrolidine (PubChem CID 167141132) has the molecular formula C13H20FN and a molecular weight of 209.31 g/mol. Its IUPAC name is (2R)-1-ethyl-2-[(3Z,5E)-6-fluorohepta-1,3,5-trien-2-yl]pyrrolidine.

Molecular Properties

Compound Name(2R)-1-ethyl-2-[(3Z,5E)-6-fluorohepta-1,3,5-trien-2-yl]pyrrolidine
PubChem CID167141132
Molecular FormulaC13H20FN
Molecular Weight209.31 g/mol
Exact Mass209.16
IUPAC Name(2R)-1-ethyl-2-[(3Z,5E)-6-fluorohepta-1,3,5-trien-2-yl]pyrrolidine
SMILESC=C(/C=C\C=C(/C)F)[C@H]1CCCN1CC
InChIInChI=1S/C13H20FN/c1-4-15-10-6-9-13(15)11(2)7-5-8-12(3)14/h5,7-8,13H,2,4,6,9-10H2,1,3H3/b7-5-,12-8+/t13-/m1/s1
InChIKeyYKVKRDKNTCDSAJ-QSPZINCISA-N
XLogP3.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-ethyl-2-[(3Z,5E)-6-fluorohepta-1,3,5-trien-2-yl]pyrrolidine?
The IUPAC name of (2R)-1-ethyl-2-[(3Z,5E)-6-fluorohepta-1,3,5-trien-2-yl]pyrrolidine (CID 167141132) is (2R)-1-ethyl-2-[(3Z,5E)-6-fluorohepta-1,3,5-trien-2-yl]pyrrolidine.
What is the SMILES notation for (2R)-1-ethyl-2-[(3Z,5E)-6-fluorohepta-1,3,5-trien-2-yl]pyrrolidine?
The canonical SMILES for (2R)-1-ethyl-2-[(3Z,5E)-6-fluorohepta-1,3,5-trien-2-yl]pyrrolidine is C=C(/C=C\C=C(/C)F)[C@H]1CCCN1CC.
What is the InChIKey of (2R)-1-ethyl-2-[(3Z,5E)-6-fluorohepta-1,3,5-trien-2-yl]pyrrolidine?
The InChIKey is YKVKRDKNTCDSAJ-QSPZINCISA-N. The full InChI is InChI=1S/C13H20FN/c1-4-15-10-6-9-13(15)11(2)7-5-8-12(3)14/h5,7-8,13H,2,4,6,9-10H2,1,3H3/b7-5-,12-8+/t13-/m1/s1.
What are the key properties of (2R)-1-ethyl-2-[(3Z,5E)-6-fluorohepta-1,3,5-trien-2-yl]pyrrolidine?
(2R)-1-ethyl-2-[(3Z,5E)-6-fluorohepta-1,3,5-trien-2-yl]pyrrolidine has a molecular weight of 209.31 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-ethyl-2-[(3Z,5E)-6-fluorohepta-1,3,5-trien-2-yl]pyrrolidine is sourced from PubChem (CID 167141132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).