1-(4-amino-4-hydroxyiminobutan-2-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea

C8H15F3N4O2 — CID 104858955

IUPAC1-(4-amino-4-hydroxyiminobutan-2-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
SMILESCC(CC(N)=NO)N(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C8H15F3N4O2/c1-5(3-6(12)14-17)15(2)7(16)13-4-8(9,10)11/h5,17H,3-4H2,1-2H3,(H2,12,14)(H,13,16)
InChIKeyXNWVRMVKSOCYOY-UHFFFAOYSA-N
MW256.23 g/mol
LogP0.72
Rot. Bonds4

About 1-(4-amino-4-hydroxyiminobutan-2-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea

1-(4-amino-4-hydroxyiminobutan-2-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea (PubChem CID 104858955) has the molecular formula C8H15F3N4O2 and a molecular weight of 256.23 g/mol. Its IUPAC name is 1-(4-amino-4-hydroxyiminobutan-2-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(4-amino-4-hydroxyiminobutan-2-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
PubChem CID104858955
Molecular FormulaC8H15F3N4O2
Molecular Weight256.23 g/mol
Exact Mass256.11
IUPAC Name1-(4-amino-4-hydroxyiminobutan-2-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
SMILESCC(CC(N)=NO)N(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C8H15F3N4O2/c1-5(3-6(12)14-17)15(2)7(16)13-4-8(9,10)11/h5,17H,3-4H2,1-2H3,(H2,12,14)(H,13,16)
InChIKeyXNWVRMVKSOCYOY-UHFFFAOYSA-N
XLogP0.72
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 50.72
H-Bond Donors ≤ 53
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-(4-amino-4-hydroxyiminobutan-2-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(4-amino-4-hydroxyiminobutan-2-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea (CID 104858955) is 1-(4-amino-4-hydroxyiminobutan-2-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(4-amino-4-hydroxyiminobutan-2-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(4-amino-4-hydroxyiminobutan-2-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea is CC(CC(N)=NO)N(C)C(=O)NCC(F)(F)F.
What is the InChIKey of 1-(4-amino-4-hydroxyiminobutan-2-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is XNWVRMVKSOCYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N4O2/c1-5(3-6(12)14-17)15(2)7(16)13-4-8(9,10)11/h5,17H,3-4H2,1-2H3,(H2,12,14)(H,13,16).
What are the key properties of 1-(4-amino-4-hydroxyiminobutan-2-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea?
1-(4-amino-4-hydroxyiminobutan-2-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 256.23 g/mol, XLogP of 0.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-4-hydroxyiminobutan-2-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 104858955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).