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

C11H19F3N4 — CID 55140971

IUPAC2-amino-2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile
SMILESCC(N)(C#N)CCN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H19F3N4/c1-10(16,8-15)2-3-17-4-6-18(7-5-17)9-11(12,13)14/h2-7,9,16H2,1H3
InChIKeyJRUBBCJYFAWLTM-UHFFFAOYSA-N
MW264.29 g/mol
LogP0.80
Rot. Bonds4

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

2-amino-2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile (PubChem CID 55140971) has the molecular formula C11H19F3N4 and a molecular weight of 264.29 g/mol. Its IUPAC name is 2-amino-2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-amino-2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile
PubChem CID55140971
Molecular FormulaC11H19F3N4
Molecular Weight264.29 g/mol
Exact Mass264.16
IUPAC Name2-amino-2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile
SMILESCC(N)(C#N)CCN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H19F3N4/c1-10(16,8-15)2-3-17-4-6-18(7-5-17)9-11(12,13)14/h2-7,9,16H2,1H3
InChIKeyJRUBBCJYFAWLTM-UHFFFAOYSA-N
XLogP0.80
TPSA56.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile?
The IUPAC name of 2-amino-2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile (CID 55140971) is 2-amino-2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-amino-2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 2-amino-2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile is CC(N)(C#N)CCN1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-amino-2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile?
The InChIKey is JRUBBCJYFAWLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N4/c1-10(16,8-15)2-3-17-4-6-18(7-5-17)9-11(12,13)14/h2-7,9,16H2,1H3.
What are the key properties of 2-amino-2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile?
2-amino-2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile has a molecular weight of 264.29 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 55140971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).