1-(2-aminopropanoylamino)-3-[[2-(trifluoromethyl)phenyl]methyl]urea

C12H15F3N4O2 — CID 11738239

IUPAC1-(2-aminopropanoylamino)-3-[[2-(trifluoromethyl)phenyl]methyl]urea
SMILESCC(N)C(=O)NNC(=O)NCc1ccccc1C(F)(F)F
InChIInChI=1S/C12H15F3N4O2/c1-7(16)10(20)18-19-11(21)17-6-8-4-2-3-5-9(8)12(13,14)15/h2-5,7H,6,16H2,1H3,(H,18,20)(H2,17,19,21)
InChIKeyAGBWBVHPBFGSLV-UHFFFAOYSA-N
MW304.27 g/mol
LogP0.88
Rot. Bonds3

About 1-(2-aminopropanoylamino)-3-[[2-(trifluoromethyl)phenyl]methyl]urea

1-(2-aminopropanoylamino)-3-[[2-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 11738239) has the molecular formula C12H15F3N4O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is 1-(2-aminopropanoylamino)-3-[[2-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(2-aminopropanoylamino)-3-[[2-(trifluoromethyl)phenyl]methyl]urea
PubChem CID11738239
Molecular FormulaC12H15F3N4O2
Molecular Weight304.27 g/mol
Exact Mass304.11
IUPAC Name1-(2-aminopropanoylamino)-3-[[2-(trifluoromethyl)phenyl]methyl]urea
SMILESCC(N)C(=O)NNC(=O)NCc1ccccc1C(F)(F)F
InChIInChI=1S/C12H15F3N4O2/c1-7(16)10(20)18-19-11(21)17-6-8-4-2-3-5-9(8)12(13,14)15/h2-5,7H,6,16H2,1H3,(H,18,20)(H2,17,19,21)
InChIKeyAGBWBVHPBFGSLV-UHFFFAOYSA-N
XLogP0.88
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-Acetamido-3-benzylurea
CID 10727026
1-Acetamido-3-benzyl-1-methylurea
CID 10489168
N-[(5-fluoro-2-methylphenyl)methyl]-2-hydrazinyl-2-oxoacetamide
CID 76071330
N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]acetamide
CID 42944314
N-ethyl-2-[1-[2-(trifluoromethyl)phenyl]ethylcarbamoylamino]propanamide
CID 51092746
2-[1-[2-(Trifluoromethyl)phenyl]ethylcarbamoylamino]propanediamide
CID 53508674
1-(2-Aminopropanoylamino)-3-[(2-fluorophenyl)methyl]urea
CID 11230547
1-(2-Aminopropanoylamino)-3-[(4-fluorophenyl)methyl]urea
CID 11379794
1-(2-Aminopropanoylamino)-3-[(3-fluorophenyl)methyl]urea
CID 11414126
1-Benzhydryl-3-[(2,2,2-trifluoroacetyl)amino]urea
CID 23520929
1-Amino-3-[1-(3-fluorophenyl)ethyl]urea
CID 58381501
1-[[(2S)-2-aminopropanoyl]amino]-3-[(2-fluorophenyl)methyl]urea
CID 58917813

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminopropanoylamino)-3-[[2-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-(2-aminopropanoylamino)-3-[[2-(trifluoromethyl)phenyl]methyl]urea (CID 11738239) is 1-(2-aminopropanoylamino)-3-[[2-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(2-aminopropanoylamino)-3-[[2-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(2-aminopropanoylamino)-3-[[2-(trifluoromethyl)phenyl]methyl]urea is CC(N)C(=O)NNC(=O)NCc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(2-aminopropanoylamino)-3-[[2-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is AGBWBVHPBFGSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O2/c1-7(16)10(20)18-19-11(21)17-6-8-4-2-3-5-9(8)12(13,14)15/h2-5,7H,6,16H2,1H3,(H,18,20)(H2,17,19,21).
What are the key properties of 1-(2-aminopropanoylamino)-3-[[2-(trifluoromethyl)phenyl]methyl]urea?
1-(2-aminopropanoylamino)-3-[[2-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 304.27 g/mol, XLogP of 0.88, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminopropanoylamino)-3-[[2-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 11738239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).