4-(2-amino-2-hydroxyiminoethyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

C9H16F3N5O2 — CID 104858957

IUPAC4-(2-amino-2-hydroxyiminoethyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESNC(CN1CCN(C(=O)NCC(F)(F)F)CC1)=NO
InChIInChI=1S/C9H16F3N5O2/c10-9(11,12)6-14-8(18)17-3-1-16(2-4-17)5-7(13)15-19/h19H,1-6H2,(H2,13,15)(H,14,18)
InChIKeyBDAKXPSLSBUIPC-UHFFFAOYSA-N
MW283.25 g/mol
LogP-0.38
Rot. Bonds3

About 4-(2-amino-2-hydroxyiminoethyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

4-(2-amino-2-hydroxyiminoethyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (PubChem CID 104858957) has the molecular formula C9H16F3N5O2 and a molecular weight of 283.25 g/mol. Its IUPAC name is 4-(2-amino-2-hydroxyiminoethyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-amino-2-hydroxyiminoethyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
PubChem CID104858957
Molecular FormulaC9H16F3N5O2
Molecular Weight283.25 g/mol
Exact Mass283.13
IUPAC Name4-(2-amino-2-hydroxyiminoethyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESNC(CN1CCN(C(=O)NCC(F)(F)F)CC1)=NO
InChIInChI=1S/C9H16F3N5O2/c10-9(11,12)6-14-8(18)17-3-1-16(2-4-17)5-7(13)15-19/h19H,1-6H2,(H2,13,15)(H,14,18)
InChIKeyBDAKXPSLSBUIPC-UHFFFAOYSA-N
XLogP-0.38
TPSA94.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-hydroxyiminoethyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The IUPAC name of 4-(2-amino-2-hydroxyiminoethyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (CID 104858957) is 4-(2-amino-2-hydroxyiminoethyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-amino-2-hydroxyiminoethyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(2-amino-2-hydroxyiminoethyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is NC(CN1CCN(C(=O)NCC(F)(F)F)CC1)=NO.
What is the InChIKey of 4-(2-amino-2-hydroxyiminoethyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The InChIKey is BDAKXPSLSBUIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N5O2/c10-9(11,12)6-14-8(18)17-3-1-16(2-4-17)5-7(13)15-19/h19H,1-6H2,(H2,13,15)(H,14,18).
What are the key properties of 4-(2-amino-2-hydroxyiminoethyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
4-(2-amino-2-hydroxyiminoethyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide has a molecular weight of 283.25 g/mol, XLogP of -0.38, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-hydroxyiminoethyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is sourced from PubChem (CID 104858957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).