N'-hydroxy-2-methyl-3-[propyl(2,2,2-trifluoroethyl)amino]propanimidamide

C9H18F3N3O — CID 76912533

IUPACN'-hydroxy-2-methyl-3-[propyl(2,2,2-trifluoroethyl)amino]propanimidamide
SMILESCCCN(CC(C)C(N)=NO)CC(F)(F)F
InChIInChI=1S/C9H18F3N3O/c1-3-4-15(6-9(10,11)12)5-7(2)8(13)14-16/h7,16H,3-6H2,1-2H3,(H2,13,14)
InChIKeyKYEJNLLOPKTWHY-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.64
Rot. Bonds6

About N'-hydroxy-2-methyl-3-[propyl(2,2,2-trifluoroethyl)amino]propanimidamide

N'-hydroxy-2-methyl-3-[propyl(2,2,2-trifluoroethyl)amino]propanimidamide (PubChem CID 76912533) has the molecular formula C9H18F3N3O and a molecular weight of 241.26 g/mol. Its IUPAC name is N'-hydroxy-2-methyl-3-[propyl(2,2,2-trifluoroethyl)amino]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-methyl-3-[propyl(2,2,2-trifluoroethyl)amino]propanimidamide
PubChem CID76912533
Molecular FormulaC9H18F3N3O
Molecular Weight241.26 g/mol
Exact Mass241.14
IUPAC NameN'-hydroxy-2-methyl-3-[propyl(2,2,2-trifluoroethyl)amino]propanimidamide
SMILESCCCN(CC(C)C(N)=NO)CC(F)(F)F
InChIInChI=1S/C9H18F3N3O/c1-3-4-15(6-9(10,11)12)5-7(2)8(13)14-16/h7,16H,3-6H2,1-2H3,(H2,13,14)
InChIKeyKYEJNLLOPKTWHY-UHFFFAOYSA-N
XLogP1.64
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.64
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-methyl-3-[propyl(2,2,2-trifluoroethyl)amino]propanimidamide?
The IUPAC name of N'-hydroxy-2-methyl-3-[propyl(2,2,2-trifluoroethyl)amino]propanimidamide (CID 76912533) is N'-hydroxy-2-methyl-3-[propyl(2,2,2-trifluoroethyl)amino]propanimidamide.
What is the SMILES notation for N'-hydroxy-2-methyl-3-[propyl(2,2,2-trifluoroethyl)amino]propanimidamide?
The canonical SMILES for N'-hydroxy-2-methyl-3-[propyl(2,2,2-trifluoroethyl)amino]propanimidamide is CCCN(CC(C)C(N)=NO)CC(F)(F)F.
What is the InChIKey of N'-hydroxy-2-methyl-3-[propyl(2,2,2-trifluoroethyl)amino]propanimidamide?
The InChIKey is KYEJNLLOPKTWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O/c1-3-4-15(6-9(10,11)12)5-7(2)8(13)14-16/h7,16H,3-6H2,1-2H3,(H2,13,14).
What are the key properties of N'-hydroxy-2-methyl-3-[propyl(2,2,2-trifluoroethyl)amino]propanimidamide?
N'-hydroxy-2-methyl-3-[propyl(2,2,2-trifluoroethyl)amino]propanimidamide has a molecular weight of 241.26 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-methyl-3-[propyl(2,2,2-trifluoroethyl)amino]propanimidamide is sourced from PubChem (CID 76912533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).