3,3-difluoro-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine;ethane

C13H21F2N — CID 144746654

IUPAC3,3-difluoro-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine;ethane
SMILESC=C/C(=C\C(=C)C)N1CCC(F)(F)C1.CC
InChIInChI=1S/C11H15F2N.C2H6/c1-4-10(7-9(2)3)14-6-5-11(12,13)8-14;1-2/h4,7H,1-2,5-6,8H2,3H3;1-2H3/b10-7+;
InChIKeyOZJHQSQBSIOTAW-HCUGZAAXSA-N
MW229.31 g/mol
LogP4.00
Rot. Bonds3

About 3,3-difluoro-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine;ethane

3,3-difluoro-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine;ethane (PubChem CID 144746654) has the molecular formula C13H21F2N and a molecular weight of 229.31 g/mol. Its IUPAC name is 3,3-difluoro-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine;ethane.

Molecular Properties

Compound Name3,3-difluoro-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine;ethane
PubChem CID144746654
Molecular FormulaC13H21F2N
Molecular Weight229.31 g/mol
Exact Mass229.16
IUPAC Name3,3-difluoro-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine;ethane
SMILESC=C/C(=C\C(=C)C)N1CCC(F)(F)C1.CC
InChIInChI=1S/C11H15F2N.C2H6/c1-4-10(7-9(2)3)14-6-5-11(12,13)8-14;1-2/h4,7H,1-2,5-6,8H2,3H3;1-2H3/b10-7+;
InChIKeyOZJHQSQBSIOTAW-HCUGZAAXSA-N
XLogP4.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 54.00
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 3,3-difluoro-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine;ethane?
The IUPAC name of 3,3-difluoro-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine;ethane (CID 144746654) is 3,3-difluoro-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine;ethane.
What is the SMILES notation for 3,3-difluoro-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine;ethane?
The canonical SMILES for 3,3-difluoro-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine;ethane is C=C/C(=C\C(=C)C)N1CCC(F)(F)C1.CC.
What is the InChIKey of 3,3-difluoro-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine;ethane?
The InChIKey is OZJHQSQBSIOTAW-HCUGZAAXSA-N. The full InChI is InChI=1S/C11H15F2N.C2H6/c1-4-10(7-9(2)3)14-6-5-11(12,13)8-14;1-2/h4,7H,1-2,5-6,8H2,3H3;1-2H3/b10-7+;.
What are the key properties of 3,3-difluoro-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine;ethane?
3,3-difluoro-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine;ethane has a molecular weight of 229.31 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine;ethane is sourced from PubChem (CID 144746654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).