1-(2-amino-2-hydroxyiminoethyl)-3-[3-(trifluoromethyl)phenyl]urea

C10H11F3N4O2 — CID 61316502

IUPAC1-(2-amino-2-hydroxyiminoethyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESNC(CNC(=O)Nc1cccc(C(F)(F)F)c1)=NO
InChIInChI=1S/C10H11F3N4O2/c11-10(12,13)6-2-1-3-7(4-6)16-9(18)15-5-8(14)17-19/h1-4,19H,5H2,(H2,14,17)(H2,15,16,18)
InChIKeyPQOQONBJUHJUNP-UHFFFAOYSA-N
MW276.22 g/mol
LogP1.57
Rot. Bonds3

About 1-(2-amino-2-hydroxyiminoethyl)-3-[3-(trifluoromethyl)phenyl]urea

1-(2-amino-2-hydroxyiminoethyl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 61316502) has the molecular formula C10H11F3N4O2 and a molecular weight of 276.22 g/mol. Its IUPAC name is 1-(2-amino-2-hydroxyiminoethyl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-amino-2-hydroxyiminoethyl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID61316502
Molecular FormulaC10H11F3N4O2
Molecular Weight276.22 g/mol
Exact Mass276.08
IUPAC Name1-(2-amino-2-hydroxyiminoethyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESNC(CNC(=O)Nc1cccc(C(F)(F)F)c1)=NO
InChIInChI=1S/C10H11F3N4O2/c11-10(12,13)6-2-1-3-7(4-6)16-9(18)15-5-8(14)17-19/h1-4,19H,5H2,(H2,14,17)(H2,15,16,18)
InChIKeyPQOQONBJUHJUNP-UHFFFAOYSA-N
XLogP1.57
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 51.57
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-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
1-[[1-(aminomethyl)cyclopropyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 115456909
1-(6-aminohexyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 107844330
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
1-[3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea
CID 2305670
4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 28511821
1-but-3-enyl-3-[3-(trifluoromethyl)phenyl]urea
CID 113466196
1-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2897923
CID 89006052
CID 89006052
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
N-(2,2,2-trifluoroethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 162568619
1-(2-hydroxy-3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 115645016

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-2-hydroxyiminoethyl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(2-amino-2-hydroxyiminoethyl)-3-[3-(trifluoromethyl)phenyl]urea (CID 61316502) is 1-(2-amino-2-hydroxyiminoethyl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(2-amino-2-hydroxyiminoethyl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(2-amino-2-hydroxyiminoethyl)-3-[3-(trifluoromethyl)phenyl]urea is NC(CNC(=O)Nc1cccc(C(F)(F)F)c1)=NO.
What is the InChIKey of 1-(2-amino-2-hydroxyiminoethyl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is PQOQONBJUHJUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4O2/c11-10(12,13)6-2-1-3-7(4-6)16-9(18)15-5-8(14)17-19/h1-4,19H,5H2,(H2,14,17)(H2,15,16,18).
What are the key properties of 1-(2-amino-2-hydroxyiminoethyl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(2-amino-2-hydroxyiminoethyl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 276.22 g/mol, XLogP of 1.57, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-2-hydroxyiminoethyl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 61316502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).