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

C7H13F3N4O2 — CID 104858932

IUPAC1-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)(NC(=O)NCC(F)(F)F)C(N)=NO
InChIInChI=1S/C7H13F3N4O2/c1-6(2,4(11)14-16)13-5(15)12-3-7(8,9)10/h16H,3H2,1-2H3,(H2,11,14)(H2,12,13,15)
InChIKeyORZWFIDNHAPZIM-UHFFFAOYSA-N
MW242.20 g/mol
LogP0.37
Rot. Bonds3

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

1-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 104858932) has the molecular formula C7H13F3N4O2 and a molecular weight of 242.20 g/mol. Its IUPAC name is 1-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID104858932
Molecular FormulaC7H13F3N4O2
Molecular Weight242.20 g/mol
Exact Mass242.10
IUPAC Name1-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)(NC(=O)NCC(F)(F)F)C(N)=NO
InChIInChI=1S/C7H13F3N4O2/c1-6(2,4(11)14-16)13-5(15)12-3-7(8,9)10/h16H,3H2,1-2H3,(H2,11,14)(H2,12,13,15)
InChIKeyORZWFIDNHAPZIM-UHFFFAOYSA-N
XLogP0.37
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 50.37
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

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-(2-Amino-2-hydroxyiminoethyl)-3-(2,2,2-trifluoroethyl)urea
CID 104858935
1-(2-Amino-2-hydroxyiminoethyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 104858946
1-(2-Amino-2-hydroxyiminoethyl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea
CID 104858947
1-(1-Amino-1-hydroxyiminopropan-2-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 104858949
1-(3-Amino-3-hydroxyimino-2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea
CID 104858953
4-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 104858960
1-(1-Amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 104858965
1-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-3-(2,2,2-trifluoroethyl)urea
CID 113463053
1-(1-Amino-1-hydroxyimino-2-methylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 113463054
1-(2-Amino-2-hydroxyiminoethyl)-1-propan-2-yl-3-(2,2,2-trifluoroethyl)urea
CID 113463059

Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea (CID 104858932) is 1-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea is CC(C)(NC(=O)NCC(F)(F)F)C(N)=NO.
What is the InChIKey of 1-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is ORZWFIDNHAPZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N4O2/c1-6(2,4(11)14-16)13-5(15)12-3-7(8,9)10/h16H,3H2,1-2H3,(H2,11,14)(H2,12,13,15).
What are the key properties of 1-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
1-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 242.20 g/mol, XLogP of 0.37, 3 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-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 104858932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).