N'-hydroxy-2-[1-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]cyclopropyl]ethanimidamide

C12H21F3N4O — CID 77071587

IUPACN'-hydroxy-2-[1-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]cyclopropyl]ethanimidamide
SMILESNC(CC1(CN2CCN(CC(F)(F)F)CC2)CC1)=NO
InChIInChI=1S/C12H21F3N4O/c13-12(14,15)9-19-5-3-18(4-6-19)8-11(1-2-11)7-10(16)17-20/h20H,1-9H2,(H2,16,17)
InChIKeyWATVZBVAUSLXJY-UHFFFAOYSA-N
MW294.32 g/mol
LogP1.08
Rot. Bonds5

About N'-hydroxy-2-[1-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]cyclopropyl]ethanimidamide

N'-hydroxy-2-[1-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]cyclopropyl]ethanimidamide (PubChem CID 77071587) has the molecular formula C12H21F3N4O and a molecular weight of 294.32 g/mol. Its IUPAC name is N'-hydroxy-2-[1-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]cyclopropyl]ethanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[1-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]cyclopropyl]ethanimidamide
PubChem CID77071587
Molecular FormulaC12H21F3N4O
Molecular Weight294.32 g/mol
Exact Mass294.17
IUPAC NameN'-hydroxy-2-[1-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]cyclopropyl]ethanimidamide
SMILESNC(CC1(CN2CCN(CC(F)(F)F)CC2)CC1)=NO
InChIInChI=1S/C12H21F3N4O/c13-12(14,15)9-19-5-3-18(4-6-19)8-11(1-2-11)7-10(16)17-20/h20H,1-9H2,(H2,16,17)
InChIKeyWATVZBVAUSLXJY-UHFFFAOYSA-N
XLogP1.08
TPSA65.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 51.08
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-2-[1-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]cyclopropyl]ethanimidamide?
The IUPAC name of N'-hydroxy-2-[1-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]cyclopropyl]ethanimidamide (CID 77071587) is N'-hydroxy-2-[1-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]cyclopropyl]ethanimidamide.
What is the SMILES notation for N'-hydroxy-2-[1-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]cyclopropyl]ethanimidamide?
The canonical SMILES for N'-hydroxy-2-[1-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]cyclopropyl]ethanimidamide is NC(CC1(CN2CCN(CC(F)(F)F)CC2)CC1)=NO.
What is the InChIKey of N'-hydroxy-2-[1-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]cyclopropyl]ethanimidamide?
The InChIKey is WATVZBVAUSLXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N4O/c13-12(14,15)9-19-5-3-18(4-6-19)8-11(1-2-11)7-10(16)17-20/h20H,1-9H2,(H2,16,17).
What are the key properties of N'-hydroxy-2-[1-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]cyclopropyl]ethanimidamide?
N'-hydroxy-2-[1-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]cyclopropyl]ethanimidamide has a molecular weight of 294.32 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[1-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]cyclopropyl]ethanimidamide is sourced from PubChem (CID 77071587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).