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

C12H21F3N4 — CID 62967766

IUPAC2-(ethylamino)-2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanenitrile
SMILESCCNC(C)(C#N)CN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N4/c1-3-17-11(2,8-16)9-18-4-6-19(7-5-18)10-12(13,14)15/h17H,3-7,9-10H2,1-2H3
InChIKeyZROUTPIFFFCAAB-UHFFFAOYSA-N
MW278.32 g/mol
LogP1.06
Rot. Bonds5

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

2-(ethylamino)-2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanenitrile (PubChem CID 62967766) has the molecular formula C12H21F3N4 and a molecular weight of 278.32 g/mol. Its IUPAC name is 2-(ethylamino)-2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-(ethylamino)-2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanenitrile
PubChem CID62967766
Molecular FormulaC12H21F3N4
Molecular Weight278.32 g/mol
Exact Mass278.17
IUPAC Name2-(ethylamino)-2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanenitrile
SMILESCCNC(C)(C#N)CN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N4/c1-3-17-11(2,8-16)9-18-4-6-19(7-5-18)10-12(13,14)15/h17H,3-7,9-10H2,1-2H3
InChIKeyZROUTPIFFFCAAB-UHFFFAOYSA-N
XLogP1.06
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 2-(ethylamino)-2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanenitrile (CID 62967766) is 2-(ethylamino)-2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-(ethylamino)-2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-(ethylamino)-2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanenitrile is CCNC(C)(C#N)CN1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-(ethylamino)-2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanenitrile?
The InChIKey is ZROUTPIFFFCAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N4/c1-3-17-11(2,8-16)9-18-4-6-19(7-5-18)10-12(13,14)15/h17H,3-7,9-10H2,1-2H3.
What are the key properties of 2-(ethylamino)-2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanenitrile?
2-(ethylamino)-2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanenitrile has a molecular weight of 278.32 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 62967766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).