N'-hydroxy-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanimidamide

C12H16F3N5O — CID 77011764

IUPACN'-hydroxy-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanimidamide
SMILESNC(CN1CCN(c2cccc(C(F)(F)F)n2)CC1)=NO
InChIInChI=1S/C12H16F3N5O/c13-12(14,15)9-2-1-3-11(17-9)20-6-4-19(5-7-20)8-10(16)18-21/h1-3,21H,4-8H2,(H2,16,18)
InChIKeyPEJNTNDVIGJZPQ-UHFFFAOYSA-N
MW303.29 g/mol
LogP0.97
Rot. Bonds3

About N'-hydroxy-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanimidamide

N'-hydroxy-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanimidamide (PubChem CID 77011764) has the molecular formula C12H16F3N5O and a molecular weight of 303.29 g/mol. Its IUPAC name is N'-hydroxy-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanimidamide
PubChem CID77011764
Molecular FormulaC12H16F3N5O
Molecular Weight303.29 g/mol
Exact Mass303.13
IUPAC NameN'-hydroxy-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanimidamide
SMILESNC(CN1CCN(c2cccc(C(F)(F)F)n2)CC1)=NO
InChIInChI=1S/C12H16F3N5O/c13-12(14,15)9-2-1-3-11(17-9)20-6-4-19(5-7-20)8-10(16)18-21/h1-3,21H,4-8H2,(H2,16,18)
InChIKeyPEJNTNDVIGJZPQ-UHFFFAOYSA-N
XLogP0.97
TPSA77.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanimidamide?
The IUPAC name of N'-hydroxy-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanimidamide (CID 77011764) is N'-hydroxy-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanimidamide.
What is the SMILES notation for N'-hydroxy-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanimidamide?
The canonical SMILES for N'-hydroxy-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanimidamide is NC(CN1CCN(c2cccc(C(F)(F)F)n2)CC1)=NO.
What is the InChIKey of N'-hydroxy-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanimidamide?
The InChIKey is PEJNTNDVIGJZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5O/c13-12(14,15)9-2-1-3-11(17-9)20-6-4-19(5-7-20)8-10(16)18-21/h1-3,21H,4-8H2,(H2,16,18).
What are the key properties of N'-hydroxy-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanimidamide?
N'-hydroxy-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanimidamide has a molecular weight of 303.29 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanimidamide is sourced from PubChem (CID 77011764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).