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

C12H15F3N4O2 — CID 61314622

IUPAC1-(1-amino-1-hydroxyiminobutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCC(NC(=O)Nc1ccccc1C(F)(F)F)C(N)=NO
InChIInChI=1S/C12H15F3N4O2/c1-2-8(10(16)19-21)17-11(20)18-9-6-4-3-5-7(9)12(13,14)15/h3-6,8,21H,2H2,1H3,(H2,16,19)(H2,17,18,20)
InChIKeyVWTZPUYGOGJOPR-UHFFFAOYSA-N
MW304.27 g/mol
LogP2.35
Rot. Bonds4

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

1-(1-amino-1-hydroxyiminobutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 61314622) has the molecular formula C12H15F3N4O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is 1-(1-amino-1-hydroxyiminobutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1-amino-1-hydroxyiminobutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID61314622
Molecular FormulaC12H15F3N4O2
Molecular Weight304.27 g/mol
Exact Mass304.11
IUPAC Name1-(1-amino-1-hydroxyiminobutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCC(NC(=O)Nc1ccccc1C(F)(F)F)C(N)=NO
InChIInChI=1S/C12H15F3N4O2/c1-2-8(10(16)19-21)17-11(20)18-9-6-4-3-5-7(9)12(13,14)15/h3-6,8,21H,2H2,1H3,(H2,16,19)(H2,17,18,20)
InChIKeyVWTZPUYGOGJOPR-UHFFFAOYSA-N
XLogP2.35
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.35
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'}

Analyze 1-(1-amino-1-hydroxyiminobutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-3-hydroxyimino-N-[2-(trifluoromethyl)phenyl]propanamide
CID 57365498
2-(N'-hydroxycarbamimidoyl)-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide
CID 76975567
1-(4-amino-4-sulfanylidenebutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 62092794
N-(2-tert-butylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 77034566
1-[(2S)-1-hydroxypropan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 79023676
1-[(2S)-3-methylbutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 51944178
(2S)-2-amino-3-methyl-N-[2-(trifluoromethyl)phenyl]pentanamide;hydrochloride
CID 52986036
2-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]butanoic acid
CID 65219510
1-(1-amino-3-methoxypropan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 106181144
3-(ethylamino)-2-methyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 62853226
3-(aminomethyl)-N-[2-(trifluoromethyl)phenyl]pentanamide
CID 81071261
1-(3-amino-3-hydroxyiminopropyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 61314437

Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-1-hydroxyiminobutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(1-amino-1-hydroxyiminobutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea (CID 61314622) is 1-(1-amino-1-hydroxyiminobutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(1-amino-1-hydroxyiminobutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(1-amino-1-hydroxyiminobutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea is CCC(NC(=O)Nc1ccccc1C(F)(F)F)C(N)=NO.
What is the InChIKey of 1-(1-amino-1-hydroxyiminobutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is VWTZPUYGOGJOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O2/c1-2-8(10(16)19-21)17-11(20)18-9-6-4-3-5-7(9)12(13,14)15/h3-6,8,21H,2H2,1H3,(H2,16,19)(H2,17,18,20).
What are the key properties of 1-(1-amino-1-hydroxyiminobutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea?
1-(1-amino-1-hydroxyiminobutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 304.27 g/mol, XLogP of 2.35, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-1-hydroxyiminobutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 61314622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).