2-methyl-2-(propan-2-ylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanenitrile

C13H23F3N4 — CID 62967768

IUPAC2-methyl-2-(propan-2-ylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanenitrile
SMILESCC(C)NC(C)(C#N)CN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H23F3N4/c1-11(2)18-12(3,8-17)9-19-4-6-20(7-5-19)10-13(14,15)16/h11,18H,4-7,9-10H2,1-3H3
InChIKeyILNANNYWLKAHAD-UHFFFAOYSA-N
MW292.35 g/mol
LogP1.45
Rot. Bonds5

About 2-methyl-2-(propan-2-ylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanenitrile

2-methyl-2-(propan-2-ylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanenitrile (PubChem CID 62967768) has the molecular formula C13H23F3N4 and a molecular weight of 292.35 g/mol. Its IUPAC name is 2-methyl-2-(propan-2-ylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-(propan-2-ylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanenitrile
PubChem CID62967768
Molecular FormulaC13H23F3N4
Molecular Weight292.35 g/mol
Exact Mass292.19
IUPAC Name2-methyl-2-(propan-2-ylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanenitrile
SMILESCC(C)NC(C)(C#N)CN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H23F3N4/c1-11(2)18-12(3,8-17)9-19-4-6-20(7-5-19)10-13(14,15)16/h11,18H,4-7,9-10H2,1-3H3
InChIKeyILNANNYWLKAHAD-UHFFFAOYSA-N
XLogP1.45
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(propan-2-ylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 2-methyl-2-(propan-2-ylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanenitrile (CID 62967768) is 2-methyl-2-(propan-2-ylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-methyl-2-(propan-2-ylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-methyl-2-(propan-2-ylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanenitrile is CC(C)NC(C)(C#N)CN1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-methyl-2-(propan-2-ylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanenitrile?
The InChIKey is ILNANNYWLKAHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N4/c1-11(2)18-12(3,8-17)9-19-4-6-20(7-5-19)10-13(14,15)16/h11,18H,4-7,9-10H2,1-3H3.
What are the key properties of 2-methyl-2-(propan-2-ylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanenitrile?
2-methyl-2-(propan-2-ylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanenitrile has a molecular weight of 292.35 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(propan-2-ylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 62967768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).