1-(1-amino-1-hydroxyiminopropan-2-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea

C7H13F3N4O2 — CID 104858949

IUPAC1-(1-amino-1-hydroxyiminopropan-2-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C(N)=NO)N(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C7H13F3N4O2/c1-4(5(11)13-16)14(2)6(15)12-3-7(8,9)10/h4,16H,3H2,1-2H3,(H2,11,13)(H,12,15)
InChIKeyNTITZAMMJAMCBM-UHFFFAOYSA-N
MW242.20 g/mol
LogP0.32
Rot. Bonds3

About 1-(1-amino-1-hydroxyiminopropan-2-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea

1-(1-amino-1-hydroxyiminopropan-2-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea (PubChem CID 104858949) has the molecular formula C7H13F3N4O2 and a molecular weight of 242.20 g/mol. Its IUPAC name is 1-(1-amino-1-hydroxyiminopropan-2-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(1-amino-1-hydroxyiminopropan-2-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
PubChem CID104858949
Molecular FormulaC7H13F3N4O2
Molecular Weight242.20 g/mol
Exact Mass242.10
IUPAC Name1-(1-amino-1-hydroxyiminopropan-2-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C(N)=NO)N(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C7H13F3N4O2/c1-4(5(11)13-16)14(2)6(15)12-3-7(8,9)10/h4,16H,3H2,1-2H3,(H2,11,13)(H,12,15)
InChIKeyNTITZAMMJAMCBM-UHFFFAOYSA-N
XLogP0.32
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 50.32
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-(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-hydroxyiminopentan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 104858931
1-(1-Amino-1-hydroxyimino-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 104858932
1-(2-Amino-2-hydroxyiminoethyl)-3-(2,2,2-trifluoroethyl)urea
CID 104858935
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-(2-Amino-2-hydroxyiminoethyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 104858946
1-(2-Amino-2-hydroxyiminoethyl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea
CID 104858947
1-(2-Amino-2-hydroxyiminoethyl)-1-propyl-3-(2,2,2-trifluoroethyl)urea
CID 104858948
1-(4-Amino-4-hydroxyiminobutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 104858950

Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-1-hydroxyiminopropan-2-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(1-amino-1-hydroxyiminopropan-2-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea (CID 104858949) is 1-(1-amino-1-hydroxyiminopropan-2-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(1-amino-1-hydroxyiminopropan-2-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(1-amino-1-hydroxyiminopropan-2-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea is CC(C(N)=NO)N(C)C(=O)NCC(F)(F)F.
What is the InChIKey of 1-(1-amino-1-hydroxyiminopropan-2-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is NTITZAMMJAMCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N4O2/c1-4(5(11)13-16)14(2)6(15)12-3-7(8,9)10/h4,16H,3H2,1-2H3,(H2,11,13)(H,12,15).
What are the key properties of 1-(1-amino-1-hydroxyiminopropan-2-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea?
1-(1-amino-1-hydroxyiminopropan-2-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 242.20 g/mol, XLogP of 0.32, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-1-hydroxyiminopropan-2-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 104858949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).