N'-hydroxy-3-[propan-2-yl-[2-(trifluoromethoxy)ethyl]amino]propanimidamide

C9H18F3N3O2 — CID 77100274

IUPACN'-hydroxy-3-[propan-2-yl-[2-(trifluoromethoxy)ethyl]amino]propanimidamide
SMILESCC(C)N(CCOC(F)(F)F)CCC(N)=NO
InChIInChI=1S/C9H18F3N3O2/c1-7(2)15(4-3-8(13)14-16)5-6-17-9(10,11)12/h7,16H,3-6H2,1-2H3,(H2,13,14)
InChIKeyWYWSBYFTWYHDCI-UHFFFAOYSA-N
MW257.26 g/mol
LogP1.37
Rot. Bonds7

About N'-hydroxy-3-[propan-2-yl-[2-(trifluoromethoxy)ethyl]amino]propanimidamide

N'-hydroxy-3-[propan-2-yl-[2-(trifluoromethoxy)ethyl]amino]propanimidamide (PubChem CID 77100274) has the molecular formula C9H18F3N3O2 and a molecular weight of 257.26 g/mol. Its IUPAC name is N'-hydroxy-3-[propan-2-yl-[2-(trifluoromethoxy)ethyl]amino]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[propan-2-yl-[2-(trifluoromethoxy)ethyl]amino]propanimidamide
PubChem CID77100274
Molecular FormulaC9H18F3N3O2
Molecular Weight257.26 g/mol
Exact Mass257.14
IUPAC NameN'-hydroxy-3-[propan-2-yl-[2-(trifluoromethoxy)ethyl]amino]propanimidamide
SMILESCC(C)N(CCOC(F)(F)F)CCC(N)=NO
InChIInChI=1S/C9H18F3N3O2/c1-7(2)15(4-3-8(13)14-16)5-6-17-9(10,11)12/h7,16H,3-6H2,1-2H3,(H2,13,14)
InChIKeyWYWSBYFTWYHDCI-UHFFFAOYSA-N
XLogP1.37
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(trifluoromethoxy)ethyl]amino]propanimidamide?
The IUPAC name of N'-hydroxy-3-[propan-2-yl-[2-(trifluoromethoxy)ethyl]amino]propanimidamide (CID 77100274) is N'-hydroxy-3-[propan-2-yl-[2-(trifluoromethoxy)ethyl]amino]propanimidamide.
What is the SMILES notation for N'-hydroxy-3-[propan-2-yl-[2-(trifluoromethoxy)ethyl]amino]propanimidamide?
The canonical SMILES for N'-hydroxy-3-[propan-2-yl-[2-(trifluoromethoxy)ethyl]amino]propanimidamide is CC(C)N(CCOC(F)(F)F)CCC(N)=NO.
What is the InChIKey of N'-hydroxy-3-[propan-2-yl-[2-(trifluoromethoxy)ethyl]amino]propanimidamide?
The InChIKey is WYWSBYFTWYHDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O2/c1-7(2)15(4-3-8(13)14-16)5-6-17-9(10,11)12/h7,16H,3-6H2,1-2H3,(H2,13,14).
What are the key properties of N'-hydroxy-3-[propan-2-yl-[2-(trifluoromethoxy)ethyl]amino]propanimidamide?
N'-hydroxy-3-[propan-2-yl-[2-(trifluoromethoxy)ethyl]amino]propanimidamide has a molecular weight of 257.26 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[propan-2-yl-[2-(trifluoromethoxy)ethyl]amino]propanimidamide is sourced from PubChem (CID 77100274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).