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

C14H24F3N3 — CID 106709999

IUPAC2,2-dimethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile
SMILESCC(C)(C#N)CCCCN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H24F3N3/c1-13(2,11-18)5-3-4-6-19-7-9-20(10-8-19)12-14(15,16)17/h3-10,12H2,1-2H3
InChIKeyAGTIKDYQSUJWKI-UHFFFAOYSA-N
MW291.36 g/mol
LogP2.89
Rot. Bonds6

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

2,2-dimethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile (PubChem CID 106709999) has the molecular formula C14H24F3N3 and a molecular weight of 291.36 g/mol. Its IUPAC name is 2,2-dimethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile
PubChem CID106709999
Molecular FormulaC14H24F3N3
Molecular Weight291.36 g/mol
Exact Mass291.19
IUPAC Name2,2-dimethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile
SMILESCC(C)(C#N)CCCCN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H24F3N3/c1-13(2,11-18)5-3-4-6-19-7-9-20(10-8-19)12-14(15,16)17/h3-10,12H2,1-2H3
InChIKeyAGTIKDYQSUJWKI-UHFFFAOYSA-N
XLogP2.89
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2,2-dimethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile?
The IUPAC name of 2,2-dimethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile (CID 106709999) is 2,2-dimethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile.
What is the SMILES notation for 2,2-dimethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile?
The canonical SMILES for 2,2-dimethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile is CC(C)(C#N)CCCCN1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2,2-dimethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile?
The InChIKey is AGTIKDYQSUJWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3N3/c1-13(2,11-18)5-3-4-6-19-7-9-20(10-8-19)12-14(15,16)17/h3-10,12H2,1-2H3.
What are the key properties of 2,2-dimethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile?
2,2-dimethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile has a molecular weight of 291.36 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile is sourced from PubChem (CID 106709999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).