N-[2-[4-[(1E,3E,5E)-4,6-difluorohepta-1,3,5-trienyl]piperazin-1-yl]ethyl]-N-methylpropan-2-amine

C17H29F2N3 — CID 143046241

IUPACN-[2-[4-[(1E,3E,5E)-4,6-difluorohepta-1,3,5-trienyl]piperazin-1-yl]ethyl]-N-methylpropan-2-amine
SMILESC/C(F)=C\C(F)=C/C=C/N1CCN(CCN(C)C(C)C)CC1
InChIInChI=1S/C17H29F2N3/c1-15(2)20(4)8-9-22-12-10-21(11-13-22)7-5-6-17(19)14-16(3)18/h5-7,14-15H,8-13H2,1-4H3/b7-5+,16-14+,17-6+
InChIKeyCZIUZSKSEHSHMR-BPPLHNQXSA-N
MW313.44 g/mol
LogP3.18
Rot. Bonds7

About N-[2-[4-[(1E,3E,5E)-4,6-difluorohepta-1,3,5-trienyl]piperazin-1-yl]ethyl]-N-methylpropan-2-amine

N-[2-[4-[(1E,3E,5E)-4,6-difluorohepta-1,3,5-trienyl]piperazin-1-yl]ethyl]-N-methylpropan-2-amine (PubChem CID 143046241) has the molecular formula C17H29F2N3 and a molecular weight of 313.44 g/mol. Its IUPAC name is N-[2-[4-[(1E,3E,5E)-4,6-difluorohepta-1,3,5-trienyl]piperazin-1-yl]ethyl]-N-methylpropan-2-amine.

Molecular Properties

Compound NameN-[2-[4-[(1E,3E,5E)-4,6-difluorohepta-1,3,5-trienyl]piperazin-1-yl]ethyl]-N-methylpropan-2-amine
PubChem CID143046241
Molecular FormulaC17H29F2N3
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC NameN-[2-[4-[(1E,3E,5E)-4,6-difluorohepta-1,3,5-trienyl]piperazin-1-yl]ethyl]-N-methylpropan-2-amine
SMILESC/C(F)=C\C(F)=C/C=C/N1CCN(CCN(C)C(C)C)CC1
InChIInChI=1S/C17H29F2N3/c1-15(2)20(4)8-9-22-12-10-21(11-13-22)7-5-6-17(19)14-16(3)18/h5-7,14-15H,8-13H2,1-4H3/b7-5+,16-14+,17-6+
InChIKeyCZIUZSKSEHSHMR-BPPLHNQXSA-N
XLogP3.18
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-4-methylpiperazine
CID 122521314
1-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-4-methylpiperazine
CID 143054402
1-(5-fluoro-1-methyl-2H-pyridin-3-yl)-4-methylpiperazine
CID 156424085
2-ethyl-4-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]-1-prop-1-en-2-ylpiperazine
CID 174194797
2-ethyl-4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1-methylpiperazine
CID 144656760
N-ethyl-N-[(Z)-prop-1-enyl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-2-amine
CID 162574392
ethane;2-ethyl-4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1-methylpiperazine
CID 144656759

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(1E,3E,5E)-4,6-difluorohepta-1,3,5-trienyl]piperazin-1-yl]ethyl]-N-methylpropan-2-amine?
The IUPAC name of N-[2-[4-[(1E,3E,5E)-4,6-difluorohepta-1,3,5-trienyl]piperazin-1-yl]ethyl]-N-methylpropan-2-amine (CID 143046241) is N-[2-[4-[(1E,3E,5E)-4,6-difluorohepta-1,3,5-trienyl]piperazin-1-yl]ethyl]-N-methylpropan-2-amine.
What is the SMILES notation for N-[2-[4-[(1E,3E,5E)-4,6-difluorohepta-1,3,5-trienyl]piperazin-1-yl]ethyl]-N-methylpropan-2-amine?
The canonical SMILES for N-[2-[4-[(1E,3E,5E)-4,6-difluorohepta-1,3,5-trienyl]piperazin-1-yl]ethyl]-N-methylpropan-2-amine is C/C(F)=C\C(F)=C/C=C/N1CCN(CCN(C)C(C)C)CC1.
What is the InChIKey of N-[2-[4-[(1E,3E,5E)-4,6-difluorohepta-1,3,5-trienyl]piperazin-1-yl]ethyl]-N-methylpropan-2-amine?
The InChIKey is CZIUZSKSEHSHMR-BPPLHNQXSA-N. The full InChI is InChI=1S/C17H29F2N3/c1-15(2)20(4)8-9-22-12-10-21(11-13-22)7-5-6-17(19)14-16(3)18/h5-7,14-15H,8-13H2,1-4H3/b7-5+,16-14+,17-6+.
What are the key properties of N-[2-[4-[(1E,3E,5E)-4,6-difluorohepta-1,3,5-trienyl]piperazin-1-yl]ethyl]-N-methylpropan-2-amine?
N-[2-[4-[(1E,3E,5E)-4,6-difluorohepta-1,3,5-trienyl]piperazin-1-yl]ethyl]-N-methylpropan-2-amine has a molecular weight of 313.44 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(1E,3E,5E)-4,6-difluorohepta-1,3,5-trienyl]piperazin-1-yl]ethyl]-N-methylpropan-2-amine is sourced from PubChem (CID 143046241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).