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

C8H15F3N4O2 — CID 104858942

IUPAC1-(3-amino-3-hydroxyiminopropyl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea
SMILESCCN(CCC(N)=NO)C(=O)NCC(F)(F)F
InChIInChI=1S/C8H15F3N4O2/c1-2-15(4-3-6(12)14-17)7(16)13-5-8(9,10)11/h17H,2-5H2,1H3,(H2,12,14)(H,13,16)
InChIKeyHTFUFMMIWZRCHR-UHFFFAOYSA-N
MW256.23 g/mol
LogP0.72
Rot. Bonds5

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

1-(3-amino-3-hydroxyiminopropyl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea (PubChem CID 104858942) has the molecular formula C8H15F3N4O2 and a molecular weight of 256.23 g/mol. Its IUPAC name is 1-(3-amino-3-hydroxyiminopropyl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(3-amino-3-hydroxyiminopropyl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea
PubChem CID104858942
Molecular FormulaC8H15F3N4O2
Molecular Weight256.23 g/mol
Exact Mass256.11
IUPAC Name1-(3-amino-3-hydroxyiminopropyl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea
SMILESCCN(CCC(N)=NO)C(=O)NCC(F)(F)F
InChIInChI=1S/C8H15F3N4O2/c1-2-15(4-3-6(12)14-17)7(16)13-5-8(9,10)11/h17H,2-5H2,1H3,(H2,12,14)(H,13,16)
InChIKeyHTFUFMMIWZRCHR-UHFFFAOYSA-N
XLogP0.72
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 50.72
H-Bond Donors ≤ 53
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-dimethyl-3-[2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethyl]urea
CID 103370108
2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethylurea
CID 103370109
1-(3-Amino-3-hydroxyiminopropyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 104858927
1-(3-Amino-3-hydroxyimino-2-methylpropyl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea
CID 104858941
1-(3-Amino-3-hydroxyiminopropyl)-1-propan-2-yl-3-(2,2,2-trifluoroethyl)urea
CID 104858943
1-(3-Amino-3-hydroxyiminopropyl)-1-cyclopropyl-3-(2,2,2-trifluoroethyl)urea
CID 104858944
1-(3-Amino-3-hydroxyiminopropyl)-1-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea
CID 104858945
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-hydroxyiminopropyl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(3-amino-3-hydroxyiminopropyl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea (CID 104858942) is 1-(3-amino-3-hydroxyiminopropyl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(3-amino-3-hydroxyiminopropyl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(3-amino-3-hydroxyiminopropyl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea is CCN(CCC(N)=NO)C(=O)NCC(F)(F)F.
What is the InChIKey of 1-(3-amino-3-hydroxyiminopropyl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is HTFUFMMIWZRCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N4O2/c1-2-15(4-3-6(12)14-17)7(16)13-5-8(9,10)11/h17H,2-5H2,1H3,(H2,12,14)(H,13,16).
What are the key properties of 1-(3-amino-3-hydroxyiminopropyl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea?
1-(3-amino-3-hydroxyiminopropyl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 256.23 g/mol, XLogP of 0.72, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-3-hydroxyiminopropyl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 104858942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).