1-(4-amino-4-hydroxyiminobutyl)-3-(2,2,2-trifluoroethyl)urea

C7H13F3N4O2 — CID 104858951

IUPAC1-(4-amino-4-hydroxyiminobutyl)-3-(2,2,2-trifluoroethyl)urea
SMILESNC(CCCNC(=O)NCC(F)(F)F)=NO
InChIInChI=1S/C7H13F3N4O2/c8-7(9,10)4-13-6(15)12-3-1-2-5(11)14-16/h16H,1-4H2,(H2,11,14)(H2,12,13,15)
InChIKeyGABGTLHZJCFJOB-UHFFFAOYSA-N
MW242.20 g/mol
LogP0.37
Rot. Bonds5

About 1-(4-amino-4-hydroxyiminobutyl)-3-(2,2,2-trifluoroethyl)urea

1-(4-amino-4-hydroxyiminobutyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 104858951) has the molecular formula C7H13F3N4O2 and a molecular weight of 242.20 g/mol. Its IUPAC name is 1-(4-amino-4-hydroxyiminobutyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(4-amino-4-hydroxyiminobutyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID104858951
Molecular FormulaC7H13F3N4O2
Molecular Weight242.20 g/mol
Exact Mass242.10
IUPAC Name1-(4-amino-4-hydroxyiminobutyl)-3-(2,2,2-trifluoroethyl)urea
SMILESNC(CCCNC(=O)NCC(F)(F)F)=NO
InChIInChI=1S/C7H13F3N4O2/c8-7(9,10)4-13-6(15)12-3-1-2-5(11)14-16/h16H,1-4H2,(H2,11,14)(H2,12,13,15)
InChIKeyGABGTLHZJCFJOB-UHFFFAOYSA-N
XLogP0.37
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hydroxyiminobutyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(4-amino-4-hydroxyiminobutyl)-3-(2,2,2-trifluoroethyl)urea (CID 104858951) is 1-(4-amino-4-hydroxyiminobutyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(4-amino-4-hydroxyiminobutyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(4-amino-4-hydroxyiminobutyl)-3-(2,2,2-trifluoroethyl)urea is NC(CCCNC(=O)NCC(F)(F)F)=NO.
What is the InChIKey of 1-(4-amino-4-hydroxyiminobutyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is GABGTLHZJCFJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N4O2/c8-7(9,10)4-13-6(15)12-3-1-2-5(11)14-16/h16H,1-4H2,(H2,11,14)(H2,12,13,15).
What are the key properties of 1-(4-amino-4-hydroxyiminobutyl)-3-(2,2,2-trifluoroethyl)urea?
1-(4-amino-4-hydroxyiminobutyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 242.20 g/mol, XLogP of 0.37, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-4-hydroxyiminobutyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 104858951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).