ethane;2-ethyl-4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1-methylpiperazine

C16H29FN2 — CID 144656759

IUPACethane;2-ethyl-4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1-methylpiperazine
SMILESC=C/C(=C\C=C(/C)F)N1CCN(C)C(CC)C1.CC
InChIInChI=1S/C14H23FN2.C2H6/c1-5-13(8-7-12(3)15)17-10-9-16(4)14(6-2)11-17;1-2/h5,7-8,14H,1,6,9-11H2,2-4H3;1-2H3/b12-7+,13-8+;
InChIKeyAVPKJQVPLWCZSA-PBBYLEHCSA-N
MW268.42 g/mol
LogP3.98
Rot. Bonds4

About ethane;2-ethyl-4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1-methylpiperazine

ethane;2-ethyl-4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1-methylpiperazine (PubChem CID 144656759) has the molecular formula C16H29FN2 and a molecular weight of 268.42 g/mol. Its IUPAC name is ethane;2-ethyl-4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1-methylpiperazine.

Molecular Properties

Compound Nameethane;2-ethyl-4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1-methylpiperazine
PubChem CID144656759
Molecular FormulaC16H29FN2
Molecular Weight268.42 g/mol
Exact Mass268.23
IUPAC Nameethane;2-ethyl-4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1-methylpiperazine
SMILESC=C/C(=C\C=C(/C)F)N1CCN(C)C(CC)C1.CC
InChIInChI=1S/C14H23FN2.C2H6/c1-5-13(8-7-12(3)15)17-10-9-16(4)14(6-2)11-17;1-2/h5,7-8,14H,1,6,9-11H2,2-4H3;1-2H3/b12-7+,13-8+;
InChIKeyAVPKJQVPLWCZSA-PBBYLEHCSA-N
XLogP3.98
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.42
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3E)-3-fluoropenta-1,3-dien-2-yl]-4-methylpiperazine
CID 141819086
N-[2-[4-[(1E,3E,5E)-4,6-difluorohepta-1,3,5-trienyl]piperazin-1-yl]ethyl]-N-methylpropan-2-amine
CID 143046241
1-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-4-methylpiperazine
CID 143054402
(3Z)-5-fluoro-N-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]hexa-1,3,5-trien-2-amine
CID 143419617
4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-7-propan-2-yl-4,7-diazaspiro[2.5]octane
CID 144662372
1-[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]-4-methylpiperazine
CID 144995646
1-(5-fluoro-1-methyl-2H-pyridin-3-yl)-4-methylpiperazine
CID 156424085
1-[(3E)-2-fluoropenta-1,3-dien-3-yl]-4-methylpiperazine
CID 157906708
1-[(3E)-3-fluoropenta-1,3-dien-2-yl]-4-propan-2-ylpiperazine
CID 171622131
1-butyl-4-[(3E,6Z)-7-fluorohepta-1,3,6-trien-3-yl]piperazine
CID 173942774
1-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-4-methylpiperazine
CID 174194314
2-ethyl-4-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]-1-prop-1-en-2-ylpiperazine
CID 174194797

Frequently Asked Questions

What is the IUPAC name of ethane;2-ethyl-4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1-methylpiperazine?
The IUPAC name of ethane;2-ethyl-4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1-methylpiperazine (CID 144656759) is ethane;2-ethyl-4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1-methylpiperazine.
What is the SMILES notation for ethane;2-ethyl-4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1-methylpiperazine?
The canonical SMILES for ethane;2-ethyl-4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1-methylpiperazine is C=C/C(=C\C=C(/C)F)N1CCN(C)C(CC)C1.CC.
What is the InChIKey of ethane;2-ethyl-4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1-methylpiperazine?
The InChIKey is AVPKJQVPLWCZSA-PBBYLEHCSA-N. The full InChI is InChI=1S/C14H23FN2.C2H6/c1-5-13(8-7-12(3)15)17-10-9-16(4)14(6-2)11-17;1-2/h5,7-8,14H,1,6,9-11H2,2-4H3;1-2H3/b12-7+,13-8+;.
What are the key properties of ethane;2-ethyl-4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1-methylpiperazine?
ethane;2-ethyl-4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1-methylpiperazine has a molecular weight of 268.42 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethyl-4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1-methylpiperazine is sourced from PubChem (CID 144656759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).