3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxan-4-amine

C12H22F3N3O — CID 103059949

IUPAC3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxan-4-amine
SMILESNC1CCOCC1CN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3O/c13-12(14,15)9-18-4-2-17(3-5-18)7-10-8-19-6-1-11(10)16/h10-11H,1-9,16H2
InChIKeyNBRRHRLLQSPWNS-UHFFFAOYSA-N
MW281.32 g/mol
LogP0.53
Rot. Bonds3

About 3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxan-4-amine

3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxan-4-amine (PubChem CID 103059949) has the molecular formula C12H22F3N3O and a molecular weight of 281.32 g/mol. Its IUPAC name is 3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxan-4-amine.

Molecular Properties

Compound Name3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxan-4-amine
PubChem CID103059949
Molecular FormulaC12H22F3N3O
Molecular Weight281.32 g/mol
Exact Mass281.17
IUPAC Name3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxan-4-amine
SMILESNC1CCOCC1CN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3O/c13-12(14,15)9-18-4-2-17(3-5-18)7-10-8-19-6-1-11(10)16/h10-11H,1-9,16H2
InChIKeyNBRRHRLLQSPWNS-UHFFFAOYSA-N
XLogP0.53
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 50.53
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]methyl]oxan-4-amine?
The IUPAC name of 3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxan-4-amine (CID 103059949) is 3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxan-4-amine.
What is the SMILES notation for 3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxan-4-amine?
The canonical SMILES for 3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxan-4-amine is NC1CCOCC1CN1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxan-4-amine?
The InChIKey is NBRRHRLLQSPWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O/c13-12(14,15)9-18-4-2-17(3-5-18)7-10-8-19-6-1-11(10)16/h10-11H,1-9,16H2.
What are the key properties of 3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxan-4-amine?
3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxan-4-amine has a molecular weight of 281.32 g/mol, XLogP of 0.53, 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]methyl]oxan-4-amine is sourced from PubChem (CID 103059949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).