(3Z)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexa-1,3,5-trien-3-amine

C12H18F3N3 — CID 156796793

IUPAC(3Z)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexa-1,3,5-trien-3-amine
SMILESC=C/C(N)=C(\C=C)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H18F3N3/c1-3-10(16)11(4-2)18-7-5-17(6-8-18)9-12(13,14)15/h3-4H,1-2,5-9,16H2/b11-10-
InChIKeyKANBZXLRKVNYNF-KHPPLWFESA-N
MW261.29 g/mol
LogP1.71
Rot. Bonds4

About (3Z)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexa-1,3,5-trien-3-amine

(3Z)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexa-1,3,5-trien-3-amine (PubChem CID 156796793) has the molecular formula C12H18F3N3 and a molecular weight of 261.29 g/mol. Its IUPAC name is (3Z)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexa-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3Z)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexa-1,3,5-trien-3-amine
PubChem CID156796793
Molecular FormulaC12H18F3N3
Molecular Weight261.29 g/mol
Exact Mass261.15
IUPAC Name(3Z)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexa-1,3,5-trien-3-amine
SMILESC=C/C(N)=C(\C=C)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H18F3N3/c1-3-10(16)11(4-2)18-7-5-17(6-8-18)9-12(13,14)15/h3-4H,1-2,5-9,16H2/b11-10-
InChIKeyKANBZXLRKVNYNF-KHPPLWFESA-N
XLogP1.71
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 51.71
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
1-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]piperazine
CID 142067409
(3E)-4-fluoro-5-piperazin-1-ylhexa-1,3,5-trien-2-amine
CID 143054123
1-[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]-4-methylpiperazine
CID 144995646
ethane;(3Z)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexa-1,3,5-trien-3-amine
CID 156796792
1-[6-(difluoromethyl)-1-methyl-2H-pyridin-5-yl]piperazine
CID 175963246
1-(6-fluoro-1-methyl-2H-pyridin-5-yl)piperazine
CID 176689340
1-[(3Z)-3,4,5-trifluorohexa-1,3,5-trien-2-yl]piperazine
CID 177171535
(2E,4E,6Z)-4,7-difluoro-6-(4-methylpiperazin-1-yl)hepta-2,4,6-trien-3-amine
CID 164568417
1-[(3Z)-4-fluoropenta-1,3-dien-3-yl]piperazine
CID 176931848
(2E,4Z)-6-(4-methylpiperazin-1-yl)hepta-2,4,6-trien-3-amine
CID 89062410
(3E)-5-(4-methylpiperazin-1-yl)penta-1,3-dien-3-amine
CID 134566842

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexa-1,3,5-trien-3-amine?
The IUPAC name of (3Z)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexa-1,3,5-trien-3-amine (CID 156796793) is (3Z)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexa-1,3,5-trien-3-amine.
What is the SMILES notation for (3Z)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexa-1,3,5-trien-3-amine?
The canonical SMILES for (3Z)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexa-1,3,5-trien-3-amine is C=C/C(N)=C(\C=C)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of (3Z)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexa-1,3,5-trien-3-amine?
The InChIKey is KANBZXLRKVNYNF-KHPPLWFESA-N. The full InChI is InChI=1S/C12H18F3N3/c1-3-10(16)11(4-2)18-7-5-17(6-8-18)9-12(13,14)15/h3-4H,1-2,5-9,16H2/b11-10-.
What are the key properties of (3Z)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexa-1,3,5-trien-3-amine?
(3Z)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexa-1,3,5-trien-3-amine has a molecular weight of 261.29 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexa-1,3,5-trien-3-amine is sourced from PubChem (CID 156796793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).