1-(3-amino-3-hydroxyiminopropyl)-1-cyclopropyl-3-(2,2,2-trifluoroethyl)urea

C9H15F3N4O2 — CID 104858944

IUPAC1-(3-amino-3-hydroxyiminopropyl)-1-cyclopropyl-3-(2,2,2-trifluoroethyl)urea
SMILESNC(CCN(C(=O)NCC(F)(F)F)C1CC1)=NO
InChIInChI=1S/C9H15F3N4O2/c10-9(11,12)5-14-8(17)16(6-1-2-6)4-3-7(13)15-18/h6,18H,1-5H2,(H2,13,15)(H,14,17)
InChIKeyAZORABHGBONBQM-UHFFFAOYSA-N
MW268.24 g/mol
LogP0.86
Rot. Bonds5

About 1-(3-amino-3-hydroxyiminopropyl)-1-cyclopropyl-3-(2,2,2-trifluoroethyl)urea

1-(3-amino-3-hydroxyiminopropyl)-1-cyclopropyl-3-(2,2,2-trifluoroethyl)urea (PubChem CID 104858944) has the molecular formula C9H15F3N4O2 and a molecular weight of 268.24 g/mol. Its IUPAC name is 1-(3-amino-3-hydroxyiminopropyl)-1-cyclopropyl-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(3-amino-3-hydroxyiminopropyl)-1-cyclopropyl-3-(2,2,2-trifluoroethyl)urea
PubChem CID104858944
Molecular FormulaC9H15F3N4O2
Molecular Weight268.24 g/mol
Exact Mass268.11
IUPAC Name1-(3-amino-3-hydroxyiminopropyl)-1-cyclopropyl-3-(2,2,2-trifluoroethyl)urea
SMILESNC(CCN(C(=O)NCC(F)(F)F)C1CC1)=NO
InChIInChI=1S/C9H15F3N4O2/c10-9(11,12)5-14-8(17)16(6-1-2-6)4-3-7(13)15-18/h6,18H,1-5H2,(H2,13,15)(H,14,17)
InChIKeyAZORABHGBONBQM-UHFFFAOYSA-N
XLogP0.86
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 50.86
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-(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-(3-Amino-3-hydroxyiminopropyl)-3-(2,2,2-trifluoroethyl)urea
CID 104858952
1-(1-Amino-1-hydroxyiminopentan-3-yl)-3-(2,2,2-trifluoroethyl)urea
CID 104858954
1-(4-Amino-4-hydroxyiminobutan-2-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 104858955
1-(3-Amino-3-hydroxyimino-2-methylpropyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 113463055
1-(2-Amino-2-hydroxyiminoethyl)-1-propan-2-yl-3-(2,2,2-trifluoroethyl)urea
CID 113463059
1-(3-Amino-3-iminopropyl)-1-cyclopropyl-3-(2,2,2-trifluoroethyl)urea
CID 116013625

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-hydroxyiminopropyl)-1-cyclopropyl-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(3-amino-3-hydroxyiminopropyl)-1-cyclopropyl-3-(2,2,2-trifluoroethyl)urea (CID 104858944) is 1-(3-amino-3-hydroxyiminopropyl)-1-cyclopropyl-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(3-amino-3-hydroxyiminopropyl)-1-cyclopropyl-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(3-amino-3-hydroxyiminopropyl)-1-cyclopropyl-3-(2,2,2-trifluoroethyl)urea is NC(CCN(C(=O)NCC(F)(F)F)C1CC1)=NO.
What is the InChIKey of 1-(3-amino-3-hydroxyiminopropyl)-1-cyclopropyl-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is AZORABHGBONBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4O2/c10-9(11,12)5-14-8(17)16(6-1-2-6)4-3-7(13)15-18/h6,18H,1-5H2,(H2,13,15)(H,14,17).
What are the key properties of 1-(3-amino-3-hydroxyiminopropyl)-1-cyclopropyl-3-(2,2,2-trifluoroethyl)urea?
1-(3-amino-3-hydroxyiminopropyl)-1-cyclopropyl-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 268.24 g/mol, XLogP of 0.86, 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-hydroxyiminopropyl)-1-cyclopropyl-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 104858944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).