1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(2,2,2-trifluoroethyl)urea

C7H13F3N4O2 — CID 104858950

IUPAC1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(CC(N)=NO)NC(=O)NCC(F)(F)F
InChIInChI=1S/C7H13F3N4O2/c1-4(2-5(11)14-16)13-6(15)12-3-7(8,9)10/h4,16H,2-3H2,1H3,(H2,11,14)(H2,12,13,15)
InChIKeyYAUFXSYSPJQUJM-UHFFFAOYSA-N
MW242.20 g/mol
LogP0.37
Rot. Bonds4

About 1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(2,2,2-trifluoroethyl)urea

1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 104858950) has the molecular formula C7H13F3N4O2 and a molecular weight of 242.20 g/mol. Its IUPAC name is 1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID104858950
Molecular FormulaC7H13F3N4O2
Molecular Weight242.20 g/mol
Exact Mass242.10
IUPAC Name1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(CC(N)=NO)NC(=O)NCC(F)(F)F
InChIInChI=1S/C7H13F3N4O2/c1-4(2-5(11)14-16)13-6(15)12-3-7(8,9)10/h4,16H,2-3H2,1H3,(H2,11,14)(H2,12,13,15)
InChIKeyYAUFXSYSPJQUJM-UHFFFAOYSA-N
XLogP0.37
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 50.37
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

N-(4-amino-4-hydroxyiminobutan-2-yl)propanamide
CID 76934536
3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanamide
CID 104581253
1-(4-methoxybutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115601463
1-(1-ethoxypropan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115592823
tert-butyl N-[(2R,4Z)-4-amino-4-hydroxyiminobutan-2-yl]carbamate
CID 94527750
N-(4-amino-4-hydroxyiminobutan-2-yl)-2-ethylbutanamide
CID 76934679
N-(4-amino-4-hydroxyiminobutan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 76935917
1-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 104858932
N-(4-amino-4-hydroxyiminobutan-2-yl)-2,4,6-trifluorobenzamide
CID 77056022
(2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
CID 79010445
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 76924898
2-[(4-amino-4-hydroxyiminobutan-2-yl)amino]acetamide
CID 77027473

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(2,2,2-trifluoroethyl)urea (CID 104858950) is 1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(2,2,2-trifluoroethyl)urea is CC(CC(N)=NO)NC(=O)NCC(F)(F)F.
What is the InChIKey of 1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is YAUFXSYSPJQUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N4O2/c1-4(2-5(11)14-16)13-6(15)12-3-7(8,9)10/h4,16H,2-3H2,1H3,(H2,11,14)(H2,12,13,15).
What are the key properties of 1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 242.20 g/mol, XLogP of 0.37, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 104858950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).