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

C9H17F3N4O2 — CID 104858941

IUPAC1-(3-amino-3-hydroxyimino-2-methylpropyl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea
SMILESCCN(CC(C)C(N)=NO)C(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N4O2/c1-3-16(4-6(2)7(13)15-18)8(17)14-5-9(10,11)12/h6,18H,3-5H2,1-2H3,(H2,13,15)(H,14,17)
InChIKeyBGGYQDAUAJEOON-UHFFFAOYSA-N
MW270.25 g/mol
LogP0.96
Rot. Bonds5

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

1-(3-amino-3-hydroxyimino-2-methylpropyl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea (PubChem CID 104858941) has the molecular formula C9H17F3N4O2 and a molecular weight of 270.25 g/mol. Its IUPAC name is 1-(3-amino-3-hydroxyimino-2-methylpropyl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(3-amino-3-hydroxyimino-2-methylpropyl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea
PubChem CID104858941
Molecular FormulaC9H17F3N4O2
Molecular Weight270.25 g/mol
Exact Mass270.13
IUPAC Name1-(3-amino-3-hydroxyimino-2-methylpropyl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea
SMILESCCN(CC(C)C(N)=NO)C(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N4O2/c1-3-16(4-6(2)7(13)15-18)8(17)14-5-9(10,11)12/h6,18H,3-5H2,1-2H3,(H2,13,15)(H,14,17)
InChIKeyBGGYQDAUAJEOON-UHFFFAOYSA-N
XLogP0.96
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 50.96
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

N,N-dimethyl-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide
CID 103369809
N-propyl-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide
CID 103369851
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
N-(2-methylpropyl)-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide
CID 103370142
N,N-diethyl-3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide
CID 103370144
1-(3-Amino-3-hydroxyiminopropyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 104858927
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-cyclopropyl-3-(2,2,2-trifluoroethyl)urea
CID 104858944
1-(3-Amino-3-hydroxyiminopropyl)-1-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea
CID 104858945
1-(2-Amino-2-hydroxyiminoethyl)-1-propyl-3-(2,2,2-trifluoroethyl)urea
CID 104858948

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-hydroxyimino-2-methylpropyl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(3-amino-3-hydroxyimino-2-methylpropyl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea (CID 104858941) is 1-(3-amino-3-hydroxyimino-2-methylpropyl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(3-amino-3-hydroxyimino-2-methylpropyl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(3-amino-3-hydroxyimino-2-methylpropyl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea is CCN(CC(C)C(N)=NO)C(=O)NCC(F)(F)F.
What is the InChIKey of 1-(3-amino-3-hydroxyimino-2-methylpropyl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is BGGYQDAUAJEOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N4O2/c1-3-16(4-6(2)7(13)15-18)8(17)14-5-9(10,11)12/h6,18H,3-5H2,1-2H3,(H2,13,15)(H,14,17).
What are the key properties of 1-(3-amino-3-hydroxyimino-2-methylpropyl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea?
1-(3-amino-3-hydroxyimino-2-methylpropyl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 270.25 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-3-hydroxyimino-2-methylpropyl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 104858941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).