1-(1-amino-1-hydroxyiminopentan-2-yl)-3-(2,2,2-trifluoroethyl)urea

C8H15F3N4O2 — CID 104858931

IUPAC1-(1-amino-1-hydroxyiminopentan-2-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCCCC(NC(=O)NCC(F)(F)F)C(N)=NO
InChIInChI=1S/C8H15F3N4O2/c1-2-3-5(6(12)15-17)14-7(16)13-4-8(9,10)11/h5,17H,2-4H2,1H3,(H2,12,15)(H2,13,14,16)
InChIKeyVKOFLQOTKDTPGU-UHFFFAOYSA-N
MW256.23 g/mol
LogP0.76
Rot. Bonds5

About 1-(1-amino-1-hydroxyiminopentan-2-yl)-3-(2,2,2-trifluoroethyl)urea

1-(1-amino-1-hydroxyiminopentan-2-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 104858931) has the molecular formula C8H15F3N4O2 and a molecular weight of 256.23 g/mol. Its IUPAC name is 1-(1-amino-1-hydroxyiminopentan-2-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(1-amino-1-hydroxyiminopentan-2-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID104858931
Molecular FormulaC8H15F3N4O2
Molecular Weight256.23 g/mol
Exact Mass256.11
IUPAC Name1-(1-amino-1-hydroxyiminopentan-2-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCCCC(NC(=O)NCC(F)(F)F)C(N)=NO
InChIInChI=1S/C8H15F3N4O2/c1-2-3-5(6(12)15-17)14-7(16)13-4-8(9,10)11/h5,17H,2-4H2,1H3,(H2,12,15)(H2,13,14,16)
InChIKeyVKOFLQOTKDTPGU-UHFFFAOYSA-N
XLogP0.76
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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 1-(1-amino-1-hydroxyiminopentan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(1-amino-1-hydroxyiminopentan-2-yl)-3-(2,2,2-trifluoroethyl)urea (CID 104858931) is 1-(1-amino-1-hydroxyiminopentan-2-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(1-amino-1-hydroxyiminopentan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(1-amino-1-hydroxyiminopentan-2-yl)-3-(2,2,2-trifluoroethyl)urea is CCCC(NC(=O)NCC(F)(F)F)C(N)=NO.
What is the InChIKey of 1-(1-amino-1-hydroxyiminopentan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is VKOFLQOTKDTPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N4O2/c1-2-3-5(6(12)15-17)14-7(16)13-4-8(9,10)11/h5,17H,2-4H2,1H3,(H2,12,15)(H2,13,14,16).
What are the key properties of 1-(1-amino-1-hydroxyiminopentan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
1-(1-amino-1-hydroxyiminopentan-2-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 256.23 g/mol, XLogP of 0.76, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-1-hydroxyiminopentan-2-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 104858931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).