N'-hydroxy-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide

C13H16F3N3O2 — CID 103356289

IUPACN'-hydroxy-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide
SMILESCC1(O)CCN(c2ccc(C(F)(F)F)c(/C(N)=N/O)c2)C1
InChIInChI=1S/C13H16F3N3O2/c1-12(20)4-5-19(7-12)8-2-3-10(13(14,15)16)9(6-8)11(17)18-21/h2-3,6,20-21H,4-5,7H2,1H3,(H2,17,18)
InChIKeyHQXWXXXULXPYCX-UHFFFAOYSA-N
MW303.28 g/mol
LogP1.76
Rot. Bonds2

About N'-hydroxy-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide

N'-hydroxy-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide (PubChem CID 103356289) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is N'-hydroxy-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide
PubChem CID103356289
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC NameN'-hydroxy-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide
SMILESCC1(O)CCN(c2ccc(C(F)(F)F)c(/C(N)=N/O)c2)C1
InChIInChI=1S/C13H16F3N3O2/c1-12(20)4-5-19(7-12)8-2-3-10(13(14,15)16)9(6-8)11(17)18-21/h2-3,6,20-21H,4-5,7H2,1H3,(H2,17,18)
InChIKeyHQXWXXXULXPYCX-UHFFFAOYSA-N
XLogP1.76
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 51.76
H-Bond Donors ≤ 53
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-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide (CID 103356289) is N'-hydroxy-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide is CC1(O)CCN(c2ccc(C(F)(F)F)c(/C(N)=N/O)c2)C1.
What is the InChIKey of N'-hydroxy-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is HQXWXXXULXPYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-12(20)4-5-19(7-12)8-2-3-10(13(14,15)16)9(6-8)11(17)18-21/h2-3,6,20-21H,4-5,7H2,1H3,(H2,17,18).
What are the key properties of N'-hydroxy-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide?
N'-hydroxy-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 303.28 g/mol, XLogP of 1.76, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 103356289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).