N'-hydroxy-3-[N-[2-(trifluoromethoxy)ethyl]anilino]propanimidamide

C12H16F3N3O2 — CID 77100266

IUPACN'-hydroxy-3-[N-[2-(trifluoromethoxy)ethyl]anilino]propanimidamide
SMILESNC(CCN(CCOC(F)(F)F)c1ccccc1)=NO
InChIInChI=1S/C12H16F3N3O2/c13-12(14,15)20-9-8-18(7-6-11(16)17-19)10-4-2-1-3-5-10/h1-5,19H,6-9H2,(H2,16,17)
InChIKeyLPURHKANMAMKSE-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.17
Rot. Bonds7

About N'-hydroxy-3-[N-[2-(trifluoromethoxy)ethyl]anilino]propanimidamide

N'-hydroxy-3-[N-[2-(trifluoromethoxy)ethyl]anilino]propanimidamide (PubChem CID 77100266) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is N'-hydroxy-3-[N-[2-(trifluoromethoxy)ethyl]anilino]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[N-[2-(trifluoromethoxy)ethyl]anilino]propanimidamide
PubChem CID77100266
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC NameN'-hydroxy-3-[N-[2-(trifluoromethoxy)ethyl]anilino]propanimidamide
SMILESNC(CCN(CCOC(F)(F)F)c1ccccc1)=NO
InChIInChI=1S/C12H16F3N3O2/c13-12(14,15)20-9-8-18(7-6-11(16)17-19)10-4-2-1-3-5-10/h1-5,19H,6-9H2,(H2,16,17)
InChIKeyLPURHKANMAMKSE-UHFFFAOYSA-N
XLogP2.17
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.17
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-[N-[2-(trifluoromethoxy)ethyl]anilino]propanimidamide?
The IUPAC name of N'-hydroxy-3-[N-[2-(trifluoromethoxy)ethyl]anilino]propanimidamide (CID 77100266) is N'-hydroxy-3-[N-[2-(trifluoromethoxy)ethyl]anilino]propanimidamide.
What is the SMILES notation for N'-hydroxy-3-[N-[2-(trifluoromethoxy)ethyl]anilino]propanimidamide?
The canonical SMILES for N'-hydroxy-3-[N-[2-(trifluoromethoxy)ethyl]anilino]propanimidamide is NC(CCN(CCOC(F)(F)F)c1ccccc1)=NO.
What is the InChIKey of N'-hydroxy-3-[N-[2-(trifluoromethoxy)ethyl]anilino]propanimidamide?
The InChIKey is LPURHKANMAMKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c13-12(14,15)20-9-8-18(7-6-11(16)17-19)10-4-2-1-3-5-10/h1-5,19H,6-9H2,(H2,16,17).
What are the key properties of N'-hydroxy-3-[N-[2-(trifluoromethoxy)ethyl]anilino]propanimidamide?
N'-hydroxy-3-[N-[2-(trifluoromethoxy)ethyl]anilino]propanimidamide has a molecular weight of 291.27 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[N-[2-(trifluoromethoxy)ethyl]anilino]propanimidamide is sourced from PubChem (CID 77100266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).