N'-hydroxy-3-(2,2,2-trifluoroethylamino)propanimidamide

C5H10F3N3O — CID 77029131

IUPACN'-hydroxy-3-(2,2,2-trifluoroethylamino)propanimidamide
SMILESNC(CCNCC(F)(F)F)=NO
InChIInChI=1S/C5H10F3N3O/c6-5(7,8)3-10-2-1-4(9)11-12/h10,12H,1-3H2,(H2,9,11)
InChIKeyIVDBFQGTWQLHSY-UHFFFAOYSA-N
MW185.15 g/mol
LogP0.27
Rot. Bonds4

About N'-hydroxy-3-(2,2,2-trifluoroethylamino)propanimidamide

N'-hydroxy-3-(2,2,2-trifluoroethylamino)propanimidamide (PubChem CID 77029131) has the molecular formula C5H10F3N3O and a molecular weight of 185.15 g/mol. Its IUPAC name is N'-hydroxy-3-(2,2,2-trifluoroethylamino)propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-(2,2,2-trifluoroethylamino)propanimidamide
PubChem CID77029131
Molecular FormulaC5H10F3N3O
Molecular Weight185.15 g/mol
Exact Mass185.08
IUPAC NameN'-hydroxy-3-(2,2,2-trifluoroethylamino)propanimidamide
SMILESNC(CCNCC(F)(F)F)=NO
InChIInChI=1S/C5H10F3N3O/c6-5(7,8)3-10-2-1-4(9)11-12/h10,12H,1-3H2,(H2,9,11)
InChIKeyIVDBFQGTWQLHSY-UHFFFAOYSA-N
XLogP0.27
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.15
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-(2,2,2-trifluoroethylamino)propanimidamide?
The IUPAC name of N'-hydroxy-3-(2,2,2-trifluoroethylamino)propanimidamide (CID 77029131) is N'-hydroxy-3-(2,2,2-trifluoroethylamino)propanimidamide.
What is the SMILES notation for N'-hydroxy-3-(2,2,2-trifluoroethylamino)propanimidamide?
The canonical SMILES for N'-hydroxy-3-(2,2,2-trifluoroethylamino)propanimidamide is NC(CCNCC(F)(F)F)=NO.
What is the InChIKey of N'-hydroxy-3-(2,2,2-trifluoroethylamino)propanimidamide?
The InChIKey is IVDBFQGTWQLHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F3N3O/c6-5(7,8)3-10-2-1-4(9)11-12/h10,12H,1-3H2,(H2,9,11).
What are the key properties of N'-hydroxy-3-(2,2,2-trifluoroethylamino)propanimidamide?
N'-hydroxy-3-(2,2,2-trifluoroethylamino)propanimidamide has a molecular weight of 185.15 g/mol, XLogP of 0.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-(2,2,2-trifluoroethylamino)propanimidamide is sourced from PubChem (CID 77029131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).