N'-hydroxy-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanimidamide

C9H18F3N3O — CID 76912561

IUPACN'-hydroxy-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanimidamide
SMILESCC(C)N(CC(F)(F)F)C(C)CC(N)=NO
InChIInChI=1S/C9H18F3N3O/c1-6(2)15(5-9(10,11)12)7(3)4-8(13)14-16/h6-7,16H,4-5H2,1-3H3,(H2,13,14)
InChIKeyDDDCJRZHFLGWFR-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.78
Rot. Bonds5

About N'-hydroxy-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanimidamide

N'-hydroxy-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanimidamide (PubChem CID 76912561) has the molecular formula C9H18F3N3O and a molecular weight of 241.26 g/mol. Its IUPAC name is N'-hydroxy-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanimidamide
PubChem CID76912561
Molecular FormulaC9H18F3N3O
Molecular Weight241.26 g/mol
Exact Mass241.14
IUPAC NameN'-hydroxy-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanimidamide
SMILESCC(C)N(CC(F)(F)F)C(C)CC(N)=NO
InChIInChI=1S/C9H18F3N3O/c1-6(2)15(5-9(10,11)12)7(3)4-8(13)14-16/h6-7,16H,4-5H2,1-3H3,(H2,13,14)
InChIKeyDDDCJRZHFLGWFR-UHFFFAOYSA-N
XLogP1.78
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.78
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-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanimidamide?
The IUPAC name of N'-hydroxy-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanimidamide (CID 76912561) is N'-hydroxy-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanimidamide.
What is the SMILES notation for N'-hydroxy-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanimidamide?
The canonical SMILES for N'-hydroxy-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanimidamide is CC(C)N(CC(F)(F)F)C(C)CC(N)=NO.
What is the InChIKey of N'-hydroxy-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanimidamide?
The InChIKey is DDDCJRZHFLGWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O/c1-6(2)15(5-9(10,11)12)7(3)4-8(13)14-16/h6-7,16H,4-5H2,1-3H3,(H2,13,14).
What are the key properties of N'-hydroxy-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanimidamide?
N'-hydroxy-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanimidamide has a molecular weight of 241.26 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanimidamide is sourced from PubChem (CID 76912561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).