1-(3-amino-3-hydroxyiminopropyl)-3-[4-(trifluoromethyl)phenyl]urea

C11H13F3N4O2 — CID 76953073

IUPAC1-(3-amino-3-hydroxyiminopropyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESNC(CCNC(=O)Nc1ccc(C(F)(F)F)cc1)=NO
InChIInChI=1S/C11H13F3N4O2/c12-11(13,14)7-1-3-8(4-2-7)17-10(19)16-6-5-9(15)18-20/h1-4,20H,5-6H2,(H2,15,18)(H2,16,17,19)
InChIKeyOQDQKGFZBKZDBD-UHFFFAOYSA-N
MW290.25 g/mol
LogP1.96
Rot. Bonds4

About 1-(3-amino-3-hydroxyiminopropyl)-3-[4-(trifluoromethyl)phenyl]urea

1-(3-amino-3-hydroxyiminopropyl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 76953073) has the molecular formula C11H13F3N4O2 and a molecular weight of 290.25 g/mol. Its IUPAC name is 1-(3-amino-3-hydroxyiminopropyl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-amino-3-hydroxyiminopropyl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID76953073
Molecular FormulaC11H13F3N4O2
Molecular Weight290.25 g/mol
Exact Mass290.10
IUPAC Name1-(3-amino-3-hydroxyiminopropyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESNC(CCNC(=O)Nc1ccc(C(F)(F)F)cc1)=NO
InChIInChI=1S/C11H13F3N4O2/c12-11(13,14)7-1-3-8(4-2-7)17-10(19)16-6-5-9(15)18-20/h1-4,20H,5-6H2,(H2,15,18)(H2,16,17,19)
InChIKeyOQDQKGFZBKZDBD-UHFFFAOYSA-N
XLogP1.96
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 51.96
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-hydrazinyl-3-oxopropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 67816843
1-(4-aminobutyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 55102555
1-[(3E)-3-amino-3-hydroxyiminopropyl]-3-(3,4-dichlorophenyl)urea
CID 55102675
1-(2-sulfamoylethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 60799942
1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108896244
1-(4-amino-4-hydroxyiminobutyl)-3-(4-methylphenyl)urea
CID 76953357
1-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 95980208
1-(2-amino-2-hydroxyiminoethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 61316502
1-[3-(2-aminoethoxy)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 106308105
1-(2-aminopropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 63732530
1-(4-cyanobutyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 63297615
4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 108896282

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-hydroxyiminopropyl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(3-amino-3-hydroxyiminopropyl)-3-[4-(trifluoromethyl)phenyl]urea (CID 76953073) is 1-(3-amino-3-hydroxyiminopropyl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(3-amino-3-hydroxyiminopropyl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(3-amino-3-hydroxyiminopropyl)-3-[4-(trifluoromethyl)phenyl]urea is NC(CCNC(=O)Nc1ccc(C(F)(F)F)cc1)=NO.
What is the InChIKey of 1-(3-amino-3-hydroxyiminopropyl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is OQDQKGFZBKZDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O2/c12-11(13,14)7-1-3-8(4-2-7)17-10(19)16-6-5-9(15)18-20/h1-4,20H,5-6H2,(H2,15,18)(H2,16,17,19).
What are the key properties of 1-(3-amino-3-hydroxyiminopropyl)-3-[4-(trifluoromethyl)phenyl]urea?
1-(3-amino-3-hydroxyiminopropyl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 290.25 g/mol, XLogP of 1.96, 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-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 76953073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).