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

C12H23F3N4 — CID 145197589

IUPACethane;(1E,3Z)-1-[3-(trifluoromethyl)piperazin-1-yl]penta-1,3-diene-1,4-diamine
SMILESC/C(N)=C/C=C(\N)N1CCNC(C(F)(F)F)C1.CC
InChIInChI=1S/C10H17F3N4.C2H6/c1-7(14)2-3-9(15)17-5-4-16-8(6-17)10(11,12)13;1-2/h2-3,8,16H,4-6,14-15H2,1H3;1-2H3/b7-2-,9-3+;
InChIKeyFFPATWFXKDTECG-LUROCKLQSA-N
MW280.34 g/mol
LogP1.51
Rot. Bonds2

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

ethane;(1E,3Z)-1-[3-(trifluoromethyl)piperazin-1-yl]penta-1,3-diene-1,4-diamine (PubChem CID 145197589) has the molecular formula C12H23F3N4 and a molecular weight of 280.34 g/mol. Its IUPAC name is ethane;(1E,3Z)-1-[3-(trifluoromethyl)piperazin-1-yl]penta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Nameethane;(1E,3Z)-1-[3-(trifluoromethyl)piperazin-1-yl]penta-1,3-diene-1,4-diamine
PubChem CID145197589
Molecular FormulaC12H23F3N4
Molecular Weight280.34 g/mol
Exact Mass280.19
IUPAC Nameethane;(1E,3Z)-1-[3-(trifluoromethyl)piperazin-1-yl]penta-1,3-diene-1,4-diamine
SMILESC/C(N)=C/C=C(\N)N1CCNC(C(F)(F)F)C1.CC
InChIInChI=1S/C10H17F3N4.C2H6/c1-7(14)2-3-9(15)17-5-4-16-8(6-17)10(11,12)13;1-2/h2-3,8,16H,4-6,14-15H2,1H3;1-2H3/b7-2-,9-3+;
InChIKeyFFPATWFXKDTECG-LUROCKLQSA-N
XLogP1.51
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(1E,3Z)-1-[3-(trifluoromethyl)piperazin-1-yl]penta-1,3-diene-1,4-diamine?
The IUPAC name of ethane;(1E,3Z)-1-[3-(trifluoromethyl)piperazin-1-yl]penta-1,3-diene-1,4-diamine (CID 145197589) is ethane;(1E,3Z)-1-[3-(trifluoromethyl)piperazin-1-yl]penta-1,3-diene-1,4-diamine.
What is the SMILES notation for ethane;(1E,3Z)-1-[3-(trifluoromethyl)piperazin-1-yl]penta-1,3-diene-1,4-diamine?
The canonical SMILES for ethane;(1E,3Z)-1-[3-(trifluoromethyl)piperazin-1-yl]penta-1,3-diene-1,4-diamine is C/C(N)=C/C=C(\N)N1CCNC(C(F)(F)F)C1.CC.
What is the InChIKey of ethane;(1E,3Z)-1-[3-(trifluoromethyl)piperazin-1-yl]penta-1,3-diene-1,4-diamine?
The InChIKey is FFPATWFXKDTECG-LUROCKLQSA-N. The full InChI is InChI=1S/C10H17F3N4.C2H6/c1-7(14)2-3-9(15)17-5-4-16-8(6-17)10(11,12)13;1-2/h2-3,8,16H,4-6,14-15H2,1H3;1-2H3/b7-2-,9-3+;.
What are the key properties of ethane;(1E,3Z)-1-[3-(trifluoromethyl)piperazin-1-yl]penta-1,3-diene-1,4-diamine?
ethane;(1E,3Z)-1-[3-(trifluoromethyl)piperazin-1-yl]penta-1,3-diene-1,4-diamine has a molecular weight of 280.34 g/mol, XLogP of 1.51, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1E,3Z)-1-[3-(trifluoromethyl)piperazin-1-yl]penta-1,3-diene-1,4-diamine is sourced from PubChem (CID 145197589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).