1-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethyl]piperazine

C15H25FN2O — CID 176701022

IUPAC1-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethyl]piperazine
SMILESC=C(F)/C=C(/OCCN1CCNCC1)C(=C)C(C)C
InChIInChI=1S/C15H25FN2O/c1-12(2)14(4)15(11-13(3)16)19-10-9-18-7-5-17-6-8-18/h11-12,17H,3-10H2,1-2H3/b15-11+
InChIKeyNBAUSYPPDYLMCP-RVDMUPIBSA-N
MW268.38 g/mol
LogP2.49
Rot. Bonds7

About 1-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethyl]piperazine

1-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethyl]piperazine (PubChem CID 176701022) has the molecular formula C15H25FN2O and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethyl]piperazine.

Molecular Properties

Compound Name1-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethyl]piperazine
PubChem CID176701022
Molecular FormulaC15H25FN2O
Molecular Weight268.38 g/mol
Exact Mass268.20
IUPAC Name1-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethyl]piperazine
SMILESC=C(F)/C=C(/OCCN1CCNCC1)C(=C)C(C)C
InChIInChI=1S/C15H25FN2O/c1-12(2)14(4)15(11-13(3)16)19-10-9-18-7-5-17-6-8-18/h11-12,17H,3-10H2,1-2H3/b15-11+
InChIKeyNBAUSYPPDYLMCP-RVDMUPIBSA-N
XLogP2.49
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N'-ethyl-N'-[2-[(3Z)-8-fluoro-5-methylcycloocta-1,3,7-trien-1-yl]oxyethyl]ethane-1,2-diamine
CID 173763345
1-[2-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethyl]piperazine
CID 176700608
3-[[(3E)-2-fluoro-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]morpholine
CID 176701266
1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]piperazine
CID 164736842
1-[2-(3,4-Dimethylcyclohexa-1,5-dien-1-yl)oxyethyl]piperazine
CID 166648975
1-[2-[(4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]piperazine
CID 167001262
1-[2-[(3Z,5Z)-2,3-dimethylocta-3,5-dien-4-yl]oxyethyl]piperazine
CID 171827551
3-[[(3E)-2-fluoro-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]morpholine;molecular hydrogen
CID 176701265

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethyl]piperazine?
The IUPAC name of 1-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethyl]piperazine (CID 176701022) is 1-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethyl]piperazine.
What is the SMILES notation for 1-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethyl]piperazine?
The canonical SMILES for 1-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethyl]piperazine is C=C(F)/C=C(/OCCN1CCNCC1)C(=C)C(C)C.
What is the InChIKey of 1-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethyl]piperazine?
The InChIKey is NBAUSYPPDYLMCP-RVDMUPIBSA-N. The full InChI is InChI=1S/C15H25FN2O/c1-12(2)14(4)15(11-13(3)16)19-10-9-18-7-5-17-6-8-18/h11-12,17H,3-10H2,1-2H3/b15-11+.
What are the key properties of 1-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethyl]piperazine?
1-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethyl]piperazine has a molecular weight of 268.38 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethyl]piperazine is sourced from PubChem (CID 176701022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).