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

C6H11F3N4O2 — CID 104858929

IUPAC1-(1-amino-1-hydroxyiminopropan-2-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(NC(=O)NCC(F)(F)F)C(N)=NO
InChIInChI=1S/C6H11F3N4O2/c1-3(4(10)13-15)12-5(14)11-2-6(7,8)9/h3,15H,2H2,1H3,(H2,10,13)(H2,11,12,14)
InChIKeyXZVWTBSVQNCLPZ-UHFFFAOYSA-N
MW228.17 g/mol
LogP-0.02
Rot. Bonds3

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

1-(1-amino-1-hydroxyiminopropan-2-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 104858929) has the molecular formula C6H11F3N4O2 and a molecular weight of 228.17 g/mol. Its IUPAC name is 1-(1-amino-1-hydroxyiminopropan-2-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(1-amino-1-hydroxyiminopropan-2-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID104858929
Molecular FormulaC6H11F3N4O2
Molecular Weight228.17 g/mol
Exact Mass228.08
IUPAC Name1-(1-amino-1-hydroxyiminopropan-2-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(NC(=O)NCC(F)(F)F)C(N)=NO
InChIInChI=1S/C6H11F3N4O2/c1-3(4(10)13-15)12-5(14)11-2-6(7,8)9/h3,15H,2H2,1H3,(H2,10,13)(H2,11,12,14)
InChIKeyXZVWTBSVQNCLPZ-UHFFFAOYSA-N
XLogP-0.02
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 5-0.02
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-(3-Amino-3-hydroxyiminopropyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 104858927
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-(2-Amino-2-hydroxyiminoethyl)-3-(2,2,2-trifluoroethyl)urea
CID 104858935
1-(3-Amino-3-hydroxyiminopropyl)-1-propan-2-yl-3-(2,2,2-trifluoroethyl)urea
CID 104858943
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-(2-Amino-2-hydroxyiminoethyl)-1-propyl-3-(2,2,2-trifluoroethyl)urea
CID 104858948
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-(4-Amino-4-hydroxyiminobutyl)-3-(2,2,2-trifluoroethyl)urea
CID 104858951

Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-1-hydroxyiminopropan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(1-amino-1-hydroxyiminopropan-2-yl)-3-(2,2,2-trifluoroethyl)urea (CID 104858929) is 1-(1-amino-1-hydroxyiminopropan-2-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(1-amino-1-hydroxyiminopropan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(1-amino-1-hydroxyiminopropan-2-yl)-3-(2,2,2-trifluoroethyl)urea is CC(NC(=O)NCC(F)(F)F)C(N)=NO.
What is the InChIKey of 1-(1-amino-1-hydroxyiminopropan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is XZVWTBSVQNCLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3N4O2/c1-3(4(10)13-15)12-5(14)11-2-6(7,8)9/h3,15H,2H2,1H3,(H2,10,13)(H2,11,12,14).
What are the key properties of 1-(1-amino-1-hydroxyiminopropan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
1-(1-amino-1-hydroxyiminopropan-2-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 228.17 g/mol, XLogP of -0.02, 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-hydroxyiminopropan-2-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 104858929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).