(Z)-3-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]-4,4,4-trifluorobut-2-enenitrile

C12H14F3N3O3 — CID 143240981

IUPAC(Z)-3-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]-4,4,4-trifluorobut-2-enenitrile
SMILESCC1(C)C(=O)NCCN1C(=O)CO/C(=C\C#N)C(F)(F)F
InChIInChI=1S/C12H14F3N3O3/c1-11(2)10(20)17-5-6-18(11)9(19)7-21-8(3-4-16)12(13,14)15/h3H,5-7H2,1-2H3,(H,17,20)/b8-3-
InChIKeyOQBIZJLXTPQSPR-BAQGIRSFSA-N
MW305.26 g/mol
LogP0.71
Rot. Bonds3

About (Z)-3-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]-4,4,4-trifluorobut-2-enenitrile

(Z)-3-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]-4,4,4-trifluorobut-2-enenitrile (PubChem CID 143240981) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is (Z)-3-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]-4,4,4-trifluorobut-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]-4,4,4-trifluorobut-2-enenitrile
PubChem CID143240981
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Name(Z)-3-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]-4,4,4-trifluorobut-2-enenitrile
SMILESCC1(C)C(=O)NCCN1C(=O)CO/C(=C\C#N)C(F)(F)F
InChIInChI=1S/C12H14F3N3O3/c1-11(2)10(20)17-5-6-18(11)9(19)7-21-8(3-4-16)12(13,14)15/h3H,5-7H2,1-2H3,(H,17,20)/b8-3-
InChIKeyOQBIZJLXTPQSPR-BAQGIRSFSA-N
XLogP0.71
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]-4,4,4-trifluorobut-2-enenitrile?
The IUPAC name of (Z)-3-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]-4,4,4-trifluorobut-2-enenitrile (CID 143240981) is (Z)-3-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]-4,4,4-trifluorobut-2-enenitrile.
What is the SMILES notation for (Z)-3-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]-4,4,4-trifluorobut-2-enenitrile?
The canonical SMILES for (Z)-3-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]-4,4,4-trifluorobut-2-enenitrile is CC1(C)C(=O)NCCN1C(=O)CO/C(=C\C#N)C(F)(F)F.
What is the InChIKey of (Z)-3-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]-4,4,4-trifluorobut-2-enenitrile?
The InChIKey is OQBIZJLXTPQSPR-BAQGIRSFSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c1-11(2)10(20)17-5-6-18(11)9(19)7-21-8(3-4-16)12(13,14)15/h3H,5-7H2,1-2H3,(H,17,20)/b8-3-.
What are the key properties of (Z)-3-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]-4,4,4-trifluorobut-2-enenitrile?
(Z)-3-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]-4,4,4-trifluorobut-2-enenitrile has a molecular weight of 305.26 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]-4,4,4-trifluorobut-2-enenitrile is sourced from PubChem (CID 143240981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).