3-[4-(5-methylhexyl)-3-(trifluoromethyl)piperazin-1-yl]-N-propan-2-ylprop-1-en-2-amine

C18H34F3N3 — CID 170569295

IUPAC3-[4-(5-methylhexyl)-3-(trifluoromethyl)piperazin-1-yl]-N-propan-2-ylprop-1-en-2-amine
SMILESC=C(CN1CCN(CCCCC(C)C)C(C(F)(F)F)C1)NC(C)C
InChIInChI=1S/C18H34F3N3/c1-14(2)8-6-7-9-24-11-10-23(12-16(5)22-15(3)4)13-17(24)18(19,20)21/h14-15,17,22H,5-13H2,1-4H3
InChIKeyGDRLYFAQDRRJCX-UHFFFAOYSA-N
MW349.49 g/mol
LogP3.87
Rot. Bonds9

About 3-[4-(5-methylhexyl)-3-(trifluoromethyl)piperazin-1-yl]-N-propan-2-ylprop-1-en-2-amine

3-[4-(5-methylhexyl)-3-(trifluoromethyl)piperazin-1-yl]-N-propan-2-ylprop-1-en-2-amine (PubChem CID 170569295) has the molecular formula C18H34F3N3 and a molecular weight of 349.49 g/mol. Its IUPAC name is 3-[4-(5-methylhexyl)-3-(trifluoromethyl)piperazin-1-yl]-N-propan-2-ylprop-1-en-2-amine.

Molecular Properties

Compound Name3-[4-(5-methylhexyl)-3-(trifluoromethyl)piperazin-1-yl]-N-propan-2-ylprop-1-en-2-amine
PubChem CID170569295
Molecular FormulaC18H34F3N3
Molecular Weight349.49 g/mol
Exact Mass349.27
IUPAC Name3-[4-(5-methylhexyl)-3-(trifluoromethyl)piperazin-1-yl]-N-propan-2-ylprop-1-en-2-amine
SMILESC=C(CN1CCN(CCCCC(C)C)C(C(F)(F)F)C1)NC(C)C
InChIInChI=1S/C18H34F3N3/c1-14(2)8-6-7-9-24-11-10-23(12-16(5)22-15(3)4)13-17(24)18(19,20)21/h14-15,17,22H,5-13H2,1-4H3
InChIKeyGDRLYFAQDRRJCX-UHFFFAOYSA-N
XLogP3.87
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-methylhexyl)-3-(trifluoromethyl)piperazin-1-yl]-N-propan-2-ylprop-1-en-2-amine?
The IUPAC name of 3-[4-(5-methylhexyl)-3-(trifluoromethyl)piperazin-1-yl]-N-propan-2-ylprop-1-en-2-amine (CID 170569295) is 3-[4-(5-methylhexyl)-3-(trifluoromethyl)piperazin-1-yl]-N-propan-2-ylprop-1-en-2-amine.
What is the SMILES notation for 3-[4-(5-methylhexyl)-3-(trifluoromethyl)piperazin-1-yl]-N-propan-2-ylprop-1-en-2-amine?
The canonical SMILES for 3-[4-(5-methylhexyl)-3-(trifluoromethyl)piperazin-1-yl]-N-propan-2-ylprop-1-en-2-amine is C=C(CN1CCN(CCCCC(C)C)C(C(F)(F)F)C1)NC(C)C.
What is the InChIKey of 3-[4-(5-methylhexyl)-3-(trifluoromethyl)piperazin-1-yl]-N-propan-2-ylprop-1-en-2-amine?
The InChIKey is GDRLYFAQDRRJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34F3N3/c1-14(2)8-6-7-9-24-11-10-23(12-16(5)22-15(3)4)13-17(24)18(19,20)21/h14-15,17,22H,5-13H2,1-4H3.
What are the key properties of 3-[4-(5-methylhexyl)-3-(trifluoromethyl)piperazin-1-yl]-N-propan-2-ylprop-1-en-2-amine?
3-[4-(5-methylhexyl)-3-(trifluoromethyl)piperazin-1-yl]-N-propan-2-ylprop-1-en-2-amine has a molecular weight of 349.49 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-methylhexyl)-3-(trifluoromethyl)piperazin-1-yl]-N-propan-2-ylprop-1-en-2-amine is sourced from PubChem (CID 170569295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).