1-(3-amino-3-hydroxyiminopropyl)-3-(2,2,2-trifluoroethyl)urea

C6H11F3N4O2 — CID 104858952

IUPAC1-(3-amino-3-hydroxyiminopropyl)-3-(2,2,2-trifluoroethyl)urea
SMILESNC(CCNC(=O)NCC(F)(F)F)=NO
InChIInChI=1S/C6H11F3N4O2/c7-6(8,9)3-12-5(14)11-2-1-4(10)13-15/h15H,1-3H2,(H2,10,13)(H2,11,12,14)
InChIKeyYOKDQPMEBWJLCX-UHFFFAOYSA-N
MW228.17 g/mol
LogP-0.02
Rot. Bonds4

About 1-(3-amino-3-hydroxyiminopropyl)-3-(2,2,2-trifluoroethyl)urea

1-(3-amino-3-hydroxyiminopropyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 104858952) has the molecular formula C6H11F3N4O2 and a molecular weight of 228.17 g/mol. Its IUPAC name is 1-(3-amino-3-hydroxyiminopropyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(3-amino-3-hydroxyiminopropyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID104858952
Molecular FormulaC6H11F3N4O2
Molecular Weight228.17 g/mol
Exact Mass228.08
IUPAC Name1-(3-amino-3-hydroxyiminopropyl)-3-(2,2,2-trifluoroethyl)urea
SMILESNC(CCNC(=O)NCC(F)(F)F)=NO
InChIInChI=1S/C6H11F3N4O2/c7-6(8,9)3-12-5(14)11-2-1-4(10)13-15/h15H,1-3H2,(H2,10,13)(H2,11,12,14)
InChIKeyYOKDQPMEBWJLCX-UHFFFAOYSA-N
XLogP-0.02
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-hydroxyiminopropyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(3-amino-3-hydroxyiminopropyl)-3-(2,2,2-trifluoroethyl)urea (CID 104858952) is 1-(3-amino-3-hydroxyiminopropyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(3-amino-3-hydroxyiminopropyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(3-amino-3-hydroxyiminopropyl)-3-(2,2,2-trifluoroethyl)urea is NC(CCNC(=O)NCC(F)(F)F)=NO.
What is the InChIKey of 1-(3-amino-3-hydroxyiminopropyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is YOKDQPMEBWJLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3N4O2/c7-6(8,9)3-12-5(14)11-2-1-4(10)13-15/h15H,1-3H2,(H2,10,13)(H2,11,12,14).
What are the key properties of 1-(3-amino-3-hydroxyiminopropyl)-3-(2,2,2-trifluoroethyl)urea?
1-(3-amino-3-hydroxyiminopropyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 228.17 g/mol, XLogP of -0.02, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-3-hydroxyiminopropyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 104858952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).