1-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]-4-methylpiperazine

C12H19FN2 — CID 142099573

IUPAC1-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]-4-methylpiperazine
SMILESC=C(C)/C=C(/F)C(=C)N1CCN(C)CC1
InChIInChI=1S/C12H19FN2/c1-10(2)9-12(13)11(3)15-7-5-14(4)6-8-15/h9H,1,3,5-8H2,2,4H3/b12-9+
InChIKeyPKPFFLLPQMBAKG-FMIVXFBMSA-N
MW210.30 g/mol
LogP2.18
Rot. Bonds3

About 1-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]-4-methylpiperazine

1-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]-4-methylpiperazine (PubChem CID 142099573) has the molecular formula C12H19FN2 and a molecular weight of 210.30 g/mol. Its IUPAC name is 1-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]-4-methylpiperazine
PubChem CID142099573
Molecular FormulaC12H19FN2
Molecular Weight210.30 g/mol
Exact Mass210.15
IUPAC Name1-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]-4-methylpiperazine
SMILESC=C(C)/C=C(/F)C(=C)N1CCN(C)CC1
InChIInChI=1S/C12H19FN2/c1-10(2)9-12(13)11(3)15-7-5-14(4)6-8-15/h9H,1,3,5-8H2,2,4H3/b12-9+
InChIKeyPKPFFLLPQMBAKG-FMIVXFBMSA-N
XLogP2.18
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.18
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

(2S)-1-(3,5-difluoro-3-methylcyclohexa-1,5-dien-1-yl)-2,4-dimethylpiperazine
CID 69939424
1-(6-Fluorocyclohexa-1,5-dien-1-yl)-4-propan-2-ylpiperazine
CID 71154189
2-[4-[(3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]piperazin-1-yl]ethanamine
CID 88903206
(3E,5Z)-1-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine
CID 90140855
N-ethyl-N,N'-dimethyl-N'-[5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]ethane-1,2-diamine
CID 123968478
1-[(2Z)-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienyl]-4-methylpiperazine
CID 129043271
1-(4-Fluorocyclohexa-1,5-dien-1-yl)-4-propan-2-ylpiperazine
CID 129260203
1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]piperazine
CID 130350914
1-[(3Z)-3-(2,3-dihydropyrrol-1-yl)-4-methylhexa-1,3-dien-2-yl]-4-(2,2,2-trifluoroethyl)piperazine
CID 134340833
1-[(3E)-3-fluoropenta-1,3-dien-2-yl]-4-methylpiperazine
CID 141819086
1-[(3Z,5Z)-3,7-difluoroocta-1,3,5-trien-4-yl]-4-propylpiperazine
CID 142099569
1-(4-Fluorocyclohepta-1,3,6-trien-1-yl)-4-methylpiperazine
CID 142099582

Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]-4-methylpiperazine?
The IUPAC name of 1-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]-4-methylpiperazine (CID 142099573) is 1-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]-4-methylpiperazine.
What is the SMILES notation for 1-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]-4-methylpiperazine?
The canonical SMILES for 1-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]-4-methylpiperazine is C=C(C)/C=C(/F)C(=C)N1CCN(C)CC1.
What is the InChIKey of 1-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]-4-methylpiperazine?
The InChIKey is PKPFFLLPQMBAKG-FMIVXFBMSA-N. The full InChI is InChI=1S/C12H19FN2/c1-10(2)9-12(13)11(3)15-7-5-14(4)6-8-15/h9H,1,3,5-8H2,2,4H3/b12-9+.
What are the key properties of 1-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]-4-methylpiperazine?
1-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]-4-methylpiperazine has a molecular weight of 210.30 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]-4-methylpiperazine is sourced from PubChem (CID 142099573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).