1-[1-[(4E)-8,8-difluoronona-4,6-dien-4-yl]pyrrolidin-3-yl]-N-methylethenamine

C16H26F2N2 — CID 139332605

IUPAC1-[1-[(4E)-8,8-difluoronona-4,6-dien-4-yl]pyrrolidin-3-yl]-N-methylethenamine
SMILESC=C(NC)C1CCN(/C(=C/C=CC(C)(F)F)CCC)C1
InChIInChI=1S/C16H26F2N2/c1-5-7-15(8-6-10-16(3,17)18)20-11-9-14(12-20)13(2)19-4/h6,8,10,14,19H,2,5,7,9,11-12H2,1,3-4H3/b10-6?,15-8+
InChIKeySNSJMLOETHQTFQ-KMTXYMTOSA-N
MW284.39 g/mol
LogP3.94
Rot. Bonds7

About 1-[1-[(4E)-8,8-difluoronona-4,6-dien-4-yl]pyrrolidin-3-yl]-N-methylethenamine

1-[1-[(4E)-8,8-difluoronona-4,6-dien-4-yl]pyrrolidin-3-yl]-N-methylethenamine (PubChem CID 139332605) has the molecular formula C16H26F2N2 and a molecular weight of 284.39 g/mol. Its IUPAC name is 1-[1-[(4E)-8,8-difluoronona-4,6-dien-4-yl]pyrrolidin-3-yl]-N-methylethenamine.

Molecular Properties

Compound Name1-[1-[(4E)-8,8-difluoronona-4,6-dien-4-yl]pyrrolidin-3-yl]-N-methylethenamine
PubChem CID139332605
Molecular FormulaC16H26F2N2
Molecular Weight284.39 g/mol
Exact Mass284.21
IUPAC Name1-[1-[(4E)-8,8-difluoronona-4,6-dien-4-yl]pyrrolidin-3-yl]-N-methylethenamine
SMILESC=C(NC)C1CCN(/C(=C/C=CC(C)(F)F)CCC)C1
InChIInChI=1S/C16H26F2N2/c1-5-7-15(8-6-10-16(3,17)18)20-11-9-14(12-20)13(2)19-4/h6,8,10,14,19H,2,5,7,9,11-12H2,1,3-4H3/b10-6?,15-8+
InChIKeySNSJMLOETHQTFQ-KMTXYMTOSA-N
XLogP3.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4E)-8,8-difluoronona-4,6-dien-4-yl]pyrrolidin-3-yl]-N-methylethenamine?
The IUPAC name of 1-[1-[(4E)-8,8-difluoronona-4,6-dien-4-yl]pyrrolidin-3-yl]-N-methylethenamine (CID 139332605) is 1-[1-[(4E)-8,8-difluoronona-4,6-dien-4-yl]pyrrolidin-3-yl]-N-methylethenamine.
What is the SMILES notation for 1-[1-[(4E)-8,8-difluoronona-4,6-dien-4-yl]pyrrolidin-3-yl]-N-methylethenamine?
The canonical SMILES for 1-[1-[(4E)-8,8-difluoronona-4,6-dien-4-yl]pyrrolidin-3-yl]-N-methylethenamine is C=C(NC)C1CCN(/C(=C/C=CC(C)(F)F)CCC)C1.
What is the InChIKey of 1-[1-[(4E)-8,8-difluoronona-4,6-dien-4-yl]pyrrolidin-3-yl]-N-methylethenamine?
The InChIKey is SNSJMLOETHQTFQ-KMTXYMTOSA-N. The full InChI is InChI=1S/C16H26F2N2/c1-5-7-15(8-6-10-16(3,17)18)20-11-9-14(12-20)13(2)19-4/h6,8,10,14,19H,2,5,7,9,11-12H2,1,3-4H3/b10-6?,15-8+.
What are the key properties of 1-[1-[(4E)-8,8-difluoronona-4,6-dien-4-yl]pyrrolidin-3-yl]-N-methylethenamine?
1-[1-[(4E)-8,8-difluoronona-4,6-dien-4-yl]pyrrolidin-3-yl]-N-methylethenamine has a molecular weight of 284.39 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4E)-8,8-difluoronona-4,6-dien-4-yl]pyrrolidin-3-yl]-N-methylethenamine is sourced from PubChem (CID 139332605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).