(2E,4E,6Z)-4,7-difluoro-6-(4-methylpiperazin-1-yl)hepta-2,4,6-trien-3-amine

C12H19F2N3 — CID 164568417

IUPAC(2E,4E,6Z)-4,7-difluoro-6-(4-methylpiperazin-1-yl)hepta-2,4,6-trien-3-amine
SMILESC/C=C(N)\C(F)=C/C(=C/F)N1CCN(C)CC1
InChIInChI=1S/C12H19F2N3/c1-3-12(15)11(14)8-10(9-13)17-6-4-16(2)5-7-17/h3,8-9H,4-7,15H2,1-2H3/b10-9-,11-8+,12-3+
InChIKeyPXUVFRYLJRIVTO-WXOYJIQPSA-N
MW243.30 g/mol
LogP1.76
Rot. Bonds3

About (2E,4E,6Z)-4,7-difluoro-6-(4-methylpiperazin-1-yl)hepta-2,4,6-trien-3-amine

(2E,4E,6Z)-4,7-difluoro-6-(4-methylpiperazin-1-yl)hepta-2,4,6-trien-3-amine (PubChem CID 164568417) has the molecular formula C12H19F2N3 and a molecular weight of 243.30 g/mol. Its IUPAC name is (2E,4E,6Z)-4,7-difluoro-6-(4-methylpiperazin-1-yl)hepta-2,4,6-trien-3-amine.

Molecular Properties

Compound Name(2E,4E,6Z)-4,7-difluoro-6-(4-methylpiperazin-1-yl)hepta-2,4,6-trien-3-amine
PubChem CID164568417
Molecular FormulaC12H19F2N3
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name(2E,4E,6Z)-4,7-difluoro-6-(4-methylpiperazin-1-yl)hepta-2,4,6-trien-3-amine
SMILESC/C=C(N)\C(F)=C/C(=C/F)N1CCN(C)CC1
InChIInChI=1S/C12H19F2N3/c1-3-12(15)11(14)8-10(9-13)17-6-4-16(2)5-7-17/h3,8-9H,4-7,15H2,1-2H3/b10-9-,11-8+,12-3+
InChIKeyPXUVFRYLJRIVTO-WXOYJIQPSA-N
XLogP1.76
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Fluorohexa-2,4-dien-3-yl)piperazine
CID 123849712
(2S)-1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-2-methylpiperazine
CID 129212975
N,1-dimethyl-6-(trifluoromethyl)-2H-pyridin-3-amine
CID 132064716
(1E,3Z)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]penta-1,3-diene-1,4-diamine
CID 134406672
1-[(3E)-3-fluoropenta-1,3-dien-2-yl]-4-methylpiperazine
CID 141819086
1-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]piperazine
CID 142067409
N'-[(3E)-4,5-difluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 142099608
N'-[(3E)-3,5-difluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 142099623
(3E)-4-fluoro-5-piperazin-1-ylhexa-1,3,5-trien-2-amine
CID 143054123
1-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-4-methylpiperazine
CID 143054402
1-[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]-4-methylpiperazine
CID 144995646
ethane;(1E,3Z)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]penta-1,3-diene-1,4-diamine
CID 145197864

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6Z)-4,7-difluoro-6-(4-methylpiperazin-1-yl)hepta-2,4,6-trien-3-amine?
The IUPAC name of (2E,4E,6Z)-4,7-difluoro-6-(4-methylpiperazin-1-yl)hepta-2,4,6-trien-3-amine (CID 164568417) is (2E,4E,6Z)-4,7-difluoro-6-(4-methylpiperazin-1-yl)hepta-2,4,6-trien-3-amine.
What is the SMILES notation for (2E,4E,6Z)-4,7-difluoro-6-(4-methylpiperazin-1-yl)hepta-2,4,6-trien-3-amine?
The canonical SMILES for (2E,4E,6Z)-4,7-difluoro-6-(4-methylpiperazin-1-yl)hepta-2,4,6-trien-3-amine is C/C=C(N)\C(F)=C/C(=C/F)N1CCN(C)CC1.
What is the InChIKey of (2E,4E,6Z)-4,7-difluoro-6-(4-methylpiperazin-1-yl)hepta-2,4,6-trien-3-amine?
The InChIKey is PXUVFRYLJRIVTO-WXOYJIQPSA-N. The full InChI is InChI=1S/C12H19F2N3/c1-3-12(15)11(14)8-10(9-13)17-6-4-16(2)5-7-17/h3,8-9H,4-7,15H2,1-2H3/b10-9-,11-8+,12-3+.
What are the key properties of (2E,4E,6Z)-4,7-difluoro-6-(4-methylpiperazin-1-yl)hepta-2,4,6-trien-3-amine?
(2E,4E,6Z)-4,7-difluoro-6-(4-methylpiperazin-1-yl)hepta-2,4,6-trien-3-amine has a molecular weight of 243.30 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6Z)-4,7-difluoro-6-(4-methylpiperazin-1-yl)hepta-2,4,6-trien-3-amine is sourced from PubChem (CID 164568417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).