1-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea

C7H13F3N4O2 — CID 104858953

IUPAC1-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(CNC(=O)NCC(F)(F)F)C(N)=NO
InChIInChI=1S/C7H13F3N4O2/c1-4(5(11)14-16)2-12-6(15)13-3-7(8,9)10/h4,16H,2-3H2,1H3,(H2,11,14)(H2,12,13,15)
InChIKeyMZDHMEJWIMZNFM-UHFFFAOYSA-N
MW242.20 g/mol
LogP0.23
Rot. Bonds4

About 1-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea

1-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 104858953) has the molecular formula C7H13F3N4O2 and a molecular weight of 242.20 g/mol. Its IUPAC name is 1-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID104858953
Molecular FormulaC7H13F3N4O2
Molecular Weight242.20 g/mol
Exact Mass242.10
IUPAC Name1-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(CNC(=O)NCC(F)(F)F)C(N)=NO
InChIInChI=1S/C7H13F3N4O2/c1-4(5(11)14-16)2-12-6(15)13-3-7(8,9)10/h4,16H,2-3H2,1H3,(H2,11,14)(H2,12,13,15)
InChIKeyMZDHMEJWIMZNFM-UHFFFAOYSA-N
XLogP0.23
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 ≤ 50.23
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

1,1-dimethyl-3-[2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethyl]urea
CID 103370108
2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethylurea
CID 103370109
1-(3-Amino-3-hydroxyiminopropyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 104858927
1-(1-Amino-1-hydroxyiminopropan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 104858929
1-(1-Amino-1-hydroxyiminobutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 104858930
1-(1-Amino-1-hydroxyimino-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 104858932
1-(3-Amino-3-hydroxyimino-2-methylpropyl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea
CID 104858941
1-(3-Amino-3-hydroxyiminopropyl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea
CID 104858942
1-(3-Amino-3-hydroxyiminopropyl)-1-propan-2-yl-3-(2,2,2-trifluoroethyl)urea
CID 104858943
1-(3-Amino-3-hydroxyiminopropyl)-1-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea
CID 104858945
1-(4-Amino-4-hydroxyiminobutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 104858950
1-(4-Amino-4-hydroxyiminobutyl)-3-(2,2,2-trifluoroethyl)urea
CID 104858951

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea (CID 104858953) is 1-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea is CC(CNC(=O)NCC(F)(F)F)C(N)=NO.
What is the InChIKey of 1-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is MZDHMEJWIMZNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N4O2/c1-4(5(11)14-16)2-12-6(15)13-3-7(8,9)10/h4,16H,2-3H2,1H3,(H2,11,14)(H2,12,13,15).
What are the key properties of 1-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea?
1-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 242.20 g/mol, XLogP of 0.23, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 104858953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).