2-methyl-2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile

C12H21F3N4 — CID 62967926

IUPAC2-methyl-2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile
SMILESCNC(C)(C#N)CCN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N4/c1-11(9-16,17-2)3-4-18-5-7-19(8-6-18)10-12(13,14)15/h17H,3-8,10H2,1-2H3
InChIKeyRNDXBNRKJCEUMQ-UHFFFAOYSA-N
MW278.32 g/mol
LogP1.06
Rot. Bonds5

About 2-methyl-2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile

2-methyl-2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile (PubChem CID 62967926) has the molecular formula C12H21F3N4 and a molecular weight of 278.32 g/mol. Its IUPAC name is 2-methyl-2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-methyl-2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile
PubChem CID62967926
Molecular FormulaC12H21F3N4
Molecular Weight278.32 g/mol
Exact Mass278.17
IUPAC Name2-methyl-2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile
SMILESCNC(C)(C#N)CCN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N4/c1-11(9-16,17-2)3-4-18-5-7-19(8-6-18)10-12(13,14)15/h17H,3-8,10H2,1-2H3
InChIKeyRNDXBNRKJCEUMQ-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-methyl-2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile?
The IUPAC name of 2-methyl-2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile (CID 62967926) is 2-methyl-2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-methyl-2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 2-methyl-2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile is CNC(C)(C#N)CCN1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-methyl-2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile?
The InChIKey is RNDXBNRKJCEUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N4/c1-11(9-16,17-2)3-4-18-5-7-19(8-6-18)10-12(13,14)15/h17H,3-8,10H2,1-2H3.
What are the key properties of 2-methyl-2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile?
2-methyl-2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile 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-methyl-2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 62967926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).