[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octan-3-yl]methanamine

C14H25F3N4 — CID 43362662

IUPAC[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octan-3-yl]methanamine
SMILESNCC1(N2CCN(CC(F)(F)F)CC2)CN2CCC1CC2
InChIInChI=1S/C14H25F3N4/c15-14(16,17)11-20-5-7-21(8-6-20)13(9-18)10-19-3-1-12(13)2-4-19/h12H,1-11,18H2
InChIKeyGXRTWVFJWLTXJM-UHFFFAOYSA-N
MW306.38 g/mol
LogP0.59
Rot. Bonds3

About [3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octan-3-yl]methanamine

[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octan-3-yl]methanamine (PubChem CID 43362662) has the molecular formula C14H25F3N4 and a molecular weight of 306.38 g/mol. Its IUPAC name is [3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octan-3-yl]methanamine.

Molecular Properties

Compound Name[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octan-3-yl]methanamine
PubChem CID43362662
Molecular FormulaC14H25F3N4
Molecular Weight306.38 g/mol
Exact Mass306.20
IUPAC Name[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octan-3-yl]methanamine
SMILESNCC1(N2CCN(CC(F)(F)F)CC2)CN2CCC1CC2
InChIInChI=1S/C14H25F3N4/c15-14(16,17)11-20-5-7-21(8-6-20)13(9-18)10-19-3-1-12(13)2-4-19/h12H,1-11,18H2
InChIKeyGXRTWVFJWLTXJM-UHFFFAOYSA-N
XLogP0.59
TPSA35.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octan-3-yl]methanamine?
The IUPAC name of [3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octan-3-yl]methanamine (CID 43362662) is [3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octan-3-yl]methanamine.
What is the SMILES notation for [3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octan-3-yl]methanamine?
The canonical SMILES for [3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octan-3-yl]methanamine is NCC1(N2CCN(CC(F)(F)F)CC2)CN2CCC1CC2.
What is the InChIKey of [3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octan-3-yl]methanamine?
The InChIKey is GXRTWVFJWLTXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N4/c15-14(16,17)11-20-5-7-21(8-6-20)13(9-18)10-19-3-1-12(13)2-4-19/h12H,1-11,18H2.
What are the key properties of [3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octan-3-yl]methanamine?
[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octan-3-yl]methanamine has a molecular weight of 306.38 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octan-3-yl]methanamine is sourced from PubChem (CID 43362662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).