2-methyl-2-(methylamino)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile

C14H25F3N4 — CID 62967774

IUPAC2-methyl-2-(methylamino)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile
SMILESCNC(C)(C#N)CCCCN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H25F3N4/c1-13(11-18,19-2)5-3-4-6-20-7-9-21(10-8-20)12-14(15,16)17/h19H,3-10,12H2,1-2H3
InChIKeyUWPJNDDCZZCKDK-UHFFFAOYSA-N
MW306.38 g/mol
LogP1.84
Rot. Bonds7

About 2-methyl-2-(methylamino)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile

2-methyl-2-(methylamino)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile (PubChem CID 62967774) has the molecular formula C14H25F3N4 and a molecular weight of 306.38 g/mol. Its IUPAC name is 2-methyl-2-(methylamino)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile.

Molecular Properties

Compound Name2-methyl-2-(methylamino)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile
PubChem CID62967774
Molecular FormulaC14H25F3N4
Molecular Weight306.38 g/mol
Exact Mass306.20
IUPAC Name2-methyl-2-(methylamino)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile
SMILESCNC(C)(C#N)CCCCN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H25F3N4/c1-13(11-18,19-2)5-3-4-6-20-7-9-21(10-8-20)12-14(15,16)17/h19H,3-10,12H2,1-2H3
InChIKeyUWPJNDDCZZCKDK-UHFFFAOYSA-N
XLogP1.84
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(methylamino)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile?
The IUPAC name of 2-methyl-2-(methylamino)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile (CID 62967774) is 2-methyl-2-(methylamino)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile.
What is the SMILES notation for 2-methyl-2-(methylamino)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile?
The canonical SMILES for 2-methyl-2-(methylamino)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile is CNC(C)(C#N)CCCCN1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-methyl-2-(methylamino)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile?
The InChIKey is UWPJNDDCZZCKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N4/c1-13(11-18,19-2)5-3-4-6-20-7-9-21(10-8-20)12-14(15,16)17/h19H,3-10,12H2,1-2H3.
What are the key properties of 2-methyl-2-(methylamino)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile?
2-methyl-2-(methylamino)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile has a molecular weight of 306.38 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(methylamino)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile is sourced from PubChem (CID 62967774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).