2-[(2Z,4E)-4-(1,1-difluoroethyl)hepta-2,4-dienyl]pyrrolidine

C13H21F2N — CID 145012113

IUPAC2-[(2Z,4E)-4-(1,1-difluoroethyl)hepta-2,4-dienyl]pyrrolidine
SMILESCC/C=C(\C=C/CC1CCCN1)C(C)(F)F
InChIInChI=1S/C13H21F2N/c1-3-6-11(13(2,14)15)7-4-8-12-9-5-10-16-12/h4,6-7,12,16H,3,5,8-10H2,1-2H3/b7-4-,11-6+
InChIKeyDBYJTZHZFXPVHA-MBHGMHKNSA-N
MW229.31 g/mol
LogP3.68
Rot. Bonds5

About 2-[(2Z,4E)-4-(1,1-difluoroethyl)hepta-2,4-dienyl]pyrrolidine

2-[(2Z,4E)-4-(1,1-difluoroethyl)hepta-2,4-dienyl]pyrrolidine (PubChem CID 145012113) has the molecular formula C13H21F2N and a molecular weight of 229.31 g/mol. Its IUPAC name is 2-[(2Z,4E)-4-(1,1-difluoroethyl)hepta-2,4-dienyl]pyrrolidine.

Molecular Properties

Compound Name2-[(2Z,4E)-4-(1,1-difluoroethyl)hepta-2,4-dienyl]pyrrolidine
PubChem CID145012113
Molecular FormulaC13H21F2N
Molecular Weight229.31 g/mol
Exact Mass229.16
IUPAC Name2-[(2Z,4E)-4-(1,1-difluoroethyl)hepta-2,4-dienyl]pyrrolidine
SMILESCC/C=C(\C=C/CC1CCCN1)C(C)(F)F
InChIInChI=1S/C13H21F2N/c1-3-6-11(13(2,14)15)7-4-8-12-9-5-10-16-12/h4,6-7,12,16H,3,5,8-10H2,1-2H3/b7-4-,11-6+
InChIKeyDBYJTZHZFXPVHA-MBHGMHKNSA-N
XLogP3.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 53.68
H-Bond Donors ≤ 51
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 2-[(2Z,4E)-4-(1,1-difluoroethyl)hepta-2,4-dienyl]pyrrolidine?
The IUPAC name of 2-[(2Z,4E)-4-(1,1-difluoroethyl)hepta-2,4-dienyl]pyrrolidine (CID 145012113) is 2-[(2Z,4E)-4-(1,1-difluoroethyl)hepta-2,4-dienyl]pyrrolidine.
What is the SMILES notation for 2-[(2Z,4E)-4-(1,1-difluoroethyl)hepta-2,4-dienyl]pyrrolidine?
The canonical SMILES for 2-[(2Z,4E)-4-(1,1-difluoroethyl)hepta-2,4-dienyl]pyrrolidine is CC/C=C(\C=C/CC1CCCN1)C(C)(F)F.
What is the InChIKey of 2-[(2Z,4E)-4-(1,1-difluoroethyl)hepta-2,4-dienyl]pyrrolidine?
The InChIKey is DBYJTZHZFXPVHA-MBHGMHKNSA-N. The full InChI is InChI=1S/C13H21F2N/c1-3-6-11(13(2,14)15)7-4-8-12-9-5-10-16-12/h4,6-7,12,16H,3,5,8-10H2,1-2H3/b7-4-,11-6+.
What are the key properties of 2-[(2Z,4E)-4-(1,1-difluoroethyl)hepta-2,4-dienyl]pyrrolidine?
2-[(2Z,4E)-4-(1,1-difluoroethyl)hepta-2,4-dienyl]pyrrolidine has a molecular weight of 229.31 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,4E)-4-(1,1-difluoroethyl)hepta-2,4-dienyl]pyrrolidine is sourced from PubChem (CID 145012113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).