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

C12H15F3N4O2 — CID 61314437

IUPAC1-(3-amino-3-hydroxyiminopropyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
SMILESCN(CCC(N)=NO)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C12H15F3N4O2/c1-19(7-6-10(16)18-21)11(20)17-9-5-3-2-4-8(9)12(13,14)15/h2-5,21H,6-7H2,1H3,(H2,16,18)(H,17,20)
InChIKeyDSNXVFVFWGIDRI-UHFFFAOYSA-N
MW304.27 g/mol
LogP2.31
Rot. Bonds4

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

1-(3-amino-3-hydroxyiminopropyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 61314437) has the molecular formula C12H15F3N4O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is 1-(3-amino-3-hydroxyiminopropyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-amino-3-hydroxyiminopropyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID61314437
Molecular FormulaC12H15F3N4O2
Molecular Weight304.27 g/mol
Exact Mass304.11
IUPAC Name1-(3-amino-3-hydroxyiminopropyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
SMILESCN(CCC(N)=NO)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C12H15F3N4O2/c1-19(7-6-10(16)18-21)11(20)17-9-5-3-2-4-8(9)12(13,14)15/h2-5,21H,6-7H2,1H3,(H2,16,18)(H,17,20)
InChIKeyDSNXVFVFWGIDRI-UHFFFAOYSA-N
XLogP2.31
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.31
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-(2-cyanoethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 61314609
3-amino-3-hydroxyimino-N-[2-(trifluoromethyl)phenyl]propanamide
CID 57365498
1-(2-amino-2-hydroxyiminoethyl)-3-(2-fluorophenyl)-1-methylurea
CID 76929064
1-[(2S)-2,3-dihydroxypropyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 75397893
1-(4-aminobutan-2-yl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 63225617
2-(dimethylamino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 21383101
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-(2-hydroxyphenyl)-N-methylacetamide
CID 80740980
1-(1-amino-1-hydroxyiminobutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 61314622
1-ethyl-1-phenyl-3-[2-(trifluoromethyl)phenyl]urea
CID 108887668
1-(azetidin-3-yl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 66188265
1-(3-amino-3-hydroxyiminopropyl)-3-(2-fluorophenyl)-1-(2-methoxyethyl)urea
CID 76993854
1-(2-cyanoethyl)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea
CID 3779878

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-hydroxyiminopropyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(3-amino-3-hydroxyiminopropyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea (CID 61314437) is 1-(3-amino-3-hydroxyiminopropyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(3-amino-3-hydroxyiminopropyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(3-amino-3-hydroxyiminopropyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea is CN(CCC(N)=NO)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(3-amino-3-hydroxyiminopropyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is DSNXVFVFWGIDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O2/c1-19(7-6-10(16)18-21)11(20)17-9-5-3-2-4-8(9)12(13,14)15/h2-5,21H,6-7H2,1H3,(H2,16,18)(H,17,20).
What are the key properties of 1-(3-amino-3-hydroxyiminopropyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea?
1-(3-amino-3-hydroxyiminopropyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 304.27 g/mol, XLogP of 2.31, 4 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-methyl-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 61314437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).