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

C13H21FN2 — CID 143483055

IUPAC1-[(3E,5Z)-2-fluoro-5-methylhepta-1,3,5-trien-3-yl]-4-methylpiperazine
SMILESC=C(F)/C(=C\C(C)=C/C)N1CCN(C)CC1
InChIInChI=1S/C13H21FN2/c1-5-11(2)10-13(12(3)14)16-8-6-15(4)7-9-16/h5,10H,3,6-9H2,1-2,4H3/b11-5-,13-10+
InChIKeyNFBSJRWSTVYWQP-AWLNCAGOSA-N
MW224.32 g/mol
LogP2.57
Rot. Bonds3

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

1-[(3E,5Z)-2-fluoro-5-methylhepta-1,3,5-trien-3-yl]-4-methylpiperazine (PubChem CID 143483055) has the molecular formula C13H21FN2 and a molecular weight of 224.32 g/mol. Its IUPAC name is 1-[(3E,5Z)-2-fluoro-5-methylhepta-1,3,5-trien-3-yl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(3E,5Z)-2-fluoro-5-methylhepta-1,3,5-trien-3-yl]-4-methylpiperazine
PubChem CID143483055
Molecular FormulaC13H21FN2
Molecular Weight224.32 g/mol
Exact Mass224.17
IUPAC Name1-[(3E,5Z)-2-fluoro-5-methylhepta-1,3,5-trien-3-yl]-4-methylpiperazine
SMILESC=C(F)/C(=C\C(C)=C/C)N1CCN(C)CC1
InChIInChI=1S/C13H21FN2/c1-5-11(2)10-13(12(3)14)16-8-6-15(4)7-9-16/h5,10H,3,6-9H2,1-2,4H3/b11-5-,13-10+
InChIKeyNFBSJRWSTVYWQP-AWLNCAGOSA-N
XLogP2.57
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.57
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-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]-4-methylpiperazine
CID 142099573

Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5Z)-2-fluoro-5-methylhepta-1,3,5-trien-3-yl]-4-methylpiperazine?
The IUPAC name of 1-[(3E,5Z)-2-fluoro-5-methylhepta-1,3,5-trien-3-yl]-4-methylpiperazine (CID 143483055) is 1-[(3E,5Z)-2-fluoro-5-methylhepta-1,3,5-trien-3-yl]-4-methylpiperazine.
What is the SMILES notation for 1-[(3E,5Z)-2-fluoro-5-methylhepta-1,3,5-trien-3-yl]-4-methylpiperazine?
The canonical SMILES for 1-[(3E,5Z)-2-fluoro-5-methylhepta-1,3,5-trien-3-yl]-4-methylpiperazine is C=C(F)/C(=C\C(C)=C/C)N1CCN(C)CC1.
What is the InChIKey of 1-[(3E,5Z)-2-fluoro-5-methylhepta-1,3,5-trien-3-yl]-4-methylpiperazine?
The InChIKey is NFBSJRWSTVYWQP-AWLNCAGOSA-N. The full InChI is InChI=1S/C13H21FN2/c1-5-11(2)10-13(12(3)14)16-8-6-15(4)7-9-16/h5,10H,3,6-9H2,1-2,4H3/b11-5-,13-10+.
What are the key properties of 1-[(3E,5Z)-2-fluoro-5-methylhepta-1,3,5-trien-3-yl]-4-methylpiperazine?
1-[(3E,5Z)-2-fluoro-5-methylhepta-1,3,5-trien-3-yl]-4-methylpiperazine has a molecular weight of 224.32 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5Z)-2-fluoro-5-methylhepta-1,3,5-trien-3-yl]-4-methylpiperazine is sourced from PubChem (CID 143483055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).