2-[4-[(3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]piperazin-1-yl]ethanamine

C14H22F3N3 — CID 88903206

IUPAC2-[4-[(3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]piperazin-1-yl]ethanamine
SMILESC=C(/C=C(\C=C/C)C(F)(F)F)N1CCN(CCN)CC1
InChIInChI=1S/C14H22F3N3/c1-3-4-13(14(15,16)17)11-12(2)20-9-7-19(6-5-18)8-10-20/h3-4,11H,2,5-10,18H2,1H3/b4-3-,13-11+
InChIKeyRKVVROIVYRNWIC-KBCNIFDOSA-N
MW289.34 g/mol
LogP2.14
Rot. Bonds5

About 2-[4-[(3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]piperazin-1-yl]ethanamine

2-[4-[(3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]piperazin-1-yl]ethanamine (PubChem CID 88903206) has the molecular formula C14H22F3N3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-[4-[(3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]piperazin-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[(3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]piperazin-1-yl]ethanamine
PubChem CID88903206
Molecular FormulaC14H22F3N3
Molecular Weight289.34 g/mol
Exact Mass289.18
IUPAC Name2-[4-[(3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]piperazin-1-yl]ethanamine
SMILESC=C(/C=C(\C=C/C)C(F)(F)F)N1CCN(CCN)CC1
InChIInChI=1S/C14H22F3N3/c1-3-4-13(14(15,16)17)11-12(2)20-9-7-19(6-5-18)8-10-20/h3-4,11H,2,5-10,18H2,1H3/b4-3-,13-11+
InChIKeyRKVVROIVYRNWIC-KBCNIFDOSA-N
XLogP2.14
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]piperazin-1-yl]ethanamine?
The IUPAC name of 2-[4-[(3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]piperazin-1-yl]ethanamine (CID 88903206) is 2-[4-[(3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]piperazin-1-yl]ethanamine.
What is the SMILES notation for 2-[4-[(3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]piperazin-1-yl]ethanamine?
The canonical SMILES for 2-[4-[(3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]piperazin-1-yl]ethanamine is C=C(/C=C(\C=C/C)C(F)(F)F)N1CCN(CCN)CC1.
What is the InChIKey of 2-[4-[(3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]piperazin-1-yl]ethanamine?
The InChIKey is RKVVROIVYRNWIC-KBCNIFDOSA-N. The full InChI is InChI=1S/C14H22F3N3/c1-3-4-13(14(15,16)17)11-12(2)20-9-7-19(6-5-18)8-10-20/h3-4,11H,2,5-10,18H2,1H3/b4-3-,13-11+.
What are the key properties of 2-[4-[(3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]piperazin-1-yl]ethanamine?
2-[4-[(3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]piperazin-1-yl]ethanamine has a molecular weight of 289.34 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]piperazin-1-yl]ethanamine is sourced from PubChem (CID 88903206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).