1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea

C8H15F3N4O2 — CID 104858965

IUPAC1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)C(NC(=O)NCC(F)(F)F)C(N)=NO
InChIInChI=1S/C8H15F3N4O2/c1-4(2)5(6(12)15-17)14-7(16)13-3-8(9,10)11/h4-5,17H,3H2,1-2H3,(H2,12,15)(H2,13,14,16)
InChIKeyCCHZSIOOOYOYAQ-UHFFFAOYSA-N
MW256.23 g/mol
LogP0.62
Rot. Bonds4

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

1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 104858965) has the molecular formula C8H15F3N4O2 and a molecular weight of 256.23 g/mol. Its IUPAC name is 1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID104858965
Molecular FormulaC8H15F3N4O2
Molecular Weight256.23 g/mol
Exact Mass256.11
IUPAC Name1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)C(NC(=O)NCC(F)(F)F)C(N)=NO
InChIInChI=1S/C8H15F3N4O2/c1-4(2)5(6(12)15-17)14-7(16)13-3-8(9,10)11/h4-5,17H,3H2,1-2H3,(H2,12,15)(H2,13,14,16)
InChIKeyCCHZSIOOOYOYAQ-UHFFFAOYSA-N
XLogP0.62
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 50.62
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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Related Compounds

N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3,3,3-trifluoropropanamide
CID 77039356
1,1-dimethyl-3-[2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethyl]urea
CID 103370108
1-(1-Amino-1-hydroxyiminopropan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 104858929
1-(1-Amino-1-hydroxyiminobutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 104858930
1-(1-Amino-1-hydroxyiminopentan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 104858931
1-(1-Amino-1-hydroxyimino-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 104858932
1-(1-Amino-1-hydroxyiminopropan-2-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 104858949
1-(4-Amino-4-hydroxyiminobutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 104858950
1-(3-Amino-3-hydroxyimino-2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea
CID 104858953
1-(1-Amino-1-hydroxyiminopentan-3-yl)-3-(2,2,2-trifluoroethyl)urea
CID 104858954
1-(4-Amino-4-hydroxyiminobutan-2-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 104858955
4-(1-amino-1-hydroxyiminobutan-2-yl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 104858959

Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea (CID 104858965) is 1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea is CC(C)C(NC(=O)NCC(F)(F)F)C(N)=NO.
What is the InChIKey of 1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is CCHZSIOOOYOYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N4O2/c1-4(2)5(6(12)15-17)14-7(16)13-3-8(9,10)11/h4-5,17H,3H2,1-2H3,(H2,12,15)(H2,13,14,16).
What are the key properties of 1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 256.23 g/mol, XLogP of 0.62, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 104858965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).