1-[(2E,4E)-5-fluoro-1-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2-methylhepta-2,4,6-trienyl]piperazine

C19H24F2N2 — CID 143127950

IUPAC1-[(2E,4E)-5-fluoro-1-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2-methylhepta-2,4,6-trienyl]piperazine
SMILESC=C/C(F)=C\C=C(/C)C(C1=CC=C(F)C=CC1)N1CCNCC1
InChIInChI=1S/C19H24F2N2/c1-3-17(20)9-7-15(2)19(23-13-11-22-12-14-23)16-5-4-6-18(21)10-8-16/h3-4,6-10,19,22H,1,5,11-14H2,2H3/b15-7+,17-9+
InChIKeyYKLRSZPIAWWNTI-SYLMQLBKSA-N
MW318.41 g/mol
LogP3.99
Rot. Bonds5

About 1-[(2E,4E)-5-fluoro-1-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2-methylhepta-2,4,6-trienyl]piperazine

1-[(2E,4E)-5-fluoro-1-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2-methylhepta-2,4,6-trienyl]piperazine (PubChem CID 143127950) has the molecular formula C19H24F2N2 and a molecular weight of 318.41 g/mol. Its IUPAC name is 1-[(2E,4E)-5-fluoro-1-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2-methylhepta-2,4,6-trienyl]piperazine.

Molecular Properties

Compound Name1-[(2E,4E)-5-fluoro-1-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2-methylhepta-2,4,6-trienyl]piperazine
PubChem CID143127950
Molecular FormulaC19H24F2N2
Molecular Weight318.41 g/mol
Exact Mass318.19
IUPAC Name1-[(2E,4E)-5-fluoro-1-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2-methylhepta-2,4,6-trienyl]piperazine
SMILESC=C/C(F)=C\C=C(/C)C(C1=CC=C(F)C=CC1)N1CCNCC1
InChIInChI=1S/C19H24F2N2/c1-3-17(20)9-7-15(2)19(23-13-11-22-12-14-23)16-5-4-6-18(21)10-8-16/h3-4,6-10,19,22H,1,5,11-14H2,2H3/b15-7+,17-9+
InChIKeyYKLRSZPIAWWNTI-SYLMQLBKSA-N
XLogP3.99
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.99
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-[(2E,4E)-5-fluoro-1-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2-methylhepta-2,4,6-trienyl]piperazine?
The IUPAC name of 1-[(2E,4E)-5-fluoro-1-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2-methylhepta-2,4,6-trienyl]piperazine (CID 143127950) is 1-[(2E,4E)-5-fluoro-1-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2-methylhepta-2,4,6-trienyl]piperazine.
What is the SMILES notation for 1-[(2E,4E)-5-fluoro-1-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2-methylhepta-2,4,6-trienyl]piperazine?
The canonical SMILES for 1-[(2E,4E)-5-fluoro-1-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2-methylhepta-2,4,6-trienyl]piperazine is C=C/C(F)=C\C=C(/C)C(C1=CC=C(F)C=CC1)N1CCNCC1.
What is the InChIKey of 1-[(2E,4E)-5-fluoro-1-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2-methylhepta-2,4,6-trienyl]piperazine?
The InChIKey is YKLRSZPIAWWNTI-SYLMQLBKSA-N. The full InChI is InChI=1S/C19H24F2N2/c1-3-17(20)9-7-15(2)19(23-13-11-22-12-14-23)16-5-4-6-18(21)10-8-16/h3-4,6-10,19,22H,1,5,11-14H2,2H3/b15-7+,17-9+.
What are the key properties of 1-[(2E,4E)-5-fluoro-1-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2-methylhepta-2,4,6-trienyl]piperazine?
1-[(2E,4E)-5-fluoro-1-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2-methylhepta-2,4,6-trienyl]piperazine has a molecular weight of 318.41 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4E)-5-fluoro-1-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2-methylhepta-2,4,6-trienyl]piperazine is sourced from PubChem (CID 143127950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).