ethane;(1E,3Z)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]penta-1,3-diene-1,4-diamine

C13H25F3N4 — CID 145197864

IUPACethane;(1E,3Z)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]penta-1,3-diene-1,4-diamine
SMILESC/C(N)=C/C=C(\N)N1CCN(CC(F)(F)F)CC1.CC
InChIInChI=1S/C11H19F3N4.C2H6/c1-9(15)2-3-10(16)18-6-4-17(5-7-18)8-11(12,13)14;1-2/h2-3H,4-8,15-16H2,1H3;1-2H3/b9-2-,10-3+;
InChIKeyFRWVOTBPRMOTPV-YKQQXCISSA-N
MW294.37 g/mol
LogP1.86
Rot. Bonds3

About ethane;(1E,3Z)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]penta-1,3-diene-1,4-diamine

ethane;(1E,3Z)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]penta-1,3-diene-1,4-diamine (PubChem CID 145197864) has the molecular formula C13H25F3N4 and a molecular weight of 294.37 g/mol. Its IUPAC name is ethane;(1E,3Z)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]penta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Nameethane;(1E,3Z)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]penta-1,3-diene-1,4-diamine
PubChem CID145197864
Molecular FormulaC13H25F3N4
Molecular Weight294.37 g/mol
Exact Mass294.20
IUPAC Nameethane;(1E,3Z)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]penta-1,3-diene-1,4-diamine
SMILESC/C(N)=C/C=C(\N)N1CCN(CC(F)(F)F)CC1.CC
InChIInChI=1S/C11H19F3N4.C2H6/c1-9(15)2-3-10(16)18-6-4-17(5-7-18)8-11(12,13)14;1-2/h2-3H,4-8,15-16H2,1H3;1-2H3/b9-2-,10-3+;
InChIKeyFRWVOTBPRMOTPV-YKQQXCISSA-N
XLogP1.86
TPSA58.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1E,3Z)-1-[2-(trifluoromethyl)piperazin-1-yl]penta-1,3-diene-1,4-diamine
CID 134406643
(1E,3Z)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]penta-1,3-diene-1,4-diamine
CID 134406672
(1E,3Z)-1-[3-[difluoro(phosphanyl)methyl]piperazin-1-yl]penta-1,3-diene-1,4-diamine
CID 134406739
ethane;(1E,3Z)-1-[3-(trifluoromethyl)piperazin-1-yl]penta-1,3-diene-1,4-diamine
CID 145197589
2-[4-Prop-1-en-2-yl-2-(trifluoromethyl)piperazin-1-yl]propan-2-amine
CID 163984833
5-Fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-dihydropyridin-3-amine
CID 168120001
(3E)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]buta-1,3-diene-1,1,4-triamine
CID 178030180
(1E,3Z)-1-[3-(trifluoromethyl)piperazin-1-yl]penta-1,3-diene-1,4-diamine
CID 145197590
(2E,4E,6Z)-4,7-difluoro-6-(4-methylpiperazin-1-yl)hepta-2,4,6-trien-3-amine
CID 164568417
(1E,3Z)-1-piperazin-1-ylpenta-1,3-diene-1,4-diamine
CID 134406127
(1E,3Z)-1-(4-methylpiperazin-1-yl)penta-1,3-diene-1,4-diamine
CID 134406389
(1E,3Z)-1-N'-ethyl-1-N'-[2-[ethyl(methyl)amino]ethyl]penta-1,3-diene-1,1,4-triamine
CID 134406520

Frequently Asked Questions

What is the IUPAC name of ethane;(1E,3Z)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]penta-1,3-diene-1,4-diamine?
The IUPAC name of ethane;(1E,3Z)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]penta-1,3-diene-1,4-diamine (CID 145197864) is ethane;(1E,3Z)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]penta-1,3-diene-1,4-diamine.
What is the SMILES notation for ethane;(1E,3Z)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]penta-1,3-diene-1,4-diamine?
The canonical SMILES for ethane;(1E,3Z)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]penta-1,3-diene-1,4-diamine is C/C(N)=C/C=C(\N)N1CCN(CC(F)(F)F)CC1.CC.
What is the InChIKey of ethane;(1E,3Z)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]penta-1,3-diene-1,4-diamine?
The InChIKey is FRWVOTBPRMOTPV-YKQQXCISSA-N. The full InChI is InChI=1S/C11H19F3N4.C2H6/c1-9(15)2-3-10(16)18-6-4-17(5-7-18)8-11(12,13)14;1-2/h2-3H,4-8,15-16H2,1H3;1-2H3/b9-2-,10-3+;.
What are the key properties of ethane;(1E,3Z)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]penta-1,3-diene-1,4-diamine?
ethane;(1E,3Z)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]penta-1,3-diene-1,4-diamine has a molecular weight of 294.37 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1E,3Z)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]penta-1,3-diene-1,4-diamine is sourced from PubChem (CID 145197864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).