N'-hydroxy-3-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylpropanimidamide

C9H16F3N3O2 — CID 112737688

IUPACN'-hydroxy-3-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylpropanimidamide
SMILESCC(CN1CCC(O)(C(F)(F)F)C1)C(N)=NO
InChIInChI=1S/C9H16F3N3O2/c1-6(7(13)14-17)4-15-3-2-8(16,5-15)9(10,11)12/h6,16-17H,2-5H2,1H3,(H2,13,14)
InChIKeyBHVHVACRVIIPKB-UHFFFAOYSA-N
MW255.24 g/mol
LogP0.37
Rot. Bonds3

About N'-hydroxy-3-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylpropanimidamide

N'-hydroxy-3-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylpropanimidamide (PubChem CID 112737688) has the molecular formula C9H16F3N3O2 and a molecular weight of 255.24 g/mol. Its IUPAC name is N'-hydroxy-3-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylpropanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylpropanimidamide
PubChem CID112737688
Molecular FormulaC9H16F3N3O2
Molecular Weight255.24 g/mol
Exact Mass255.12
IUPAC NameN'-hydroxy-3-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylpropanimidamide
SMILESCC(CN1CCC(O)(C(F)(F)F)C1)C(N)=NO
InChIInChI=1S/C9H16F3N3O2/c1-6(7(13)14-17)4-15-3-2-8(16,5-15)9(10,11)12/h6,16-17H,2-5H2,1H3,(H2,13,14)
InChIKeyBHVHVACRVIIPKB-UHFFFAOYSA-N
XLogP0.37
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 50.37
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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Related Compounds

3,3,3-trifluoro-N'-hydroxy-2-[(3-hydroxypyrrolidin-1-yl)methyl]propanimidamide
CID 103369402
3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]propanimidamide
CID 103369902
2-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369903
2-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369965
3,3,3-trifluoro-N'-hydroxy-2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]propanimidamide
CID 103370267
3,3,3-Trifluoro-2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]propanimidamide
CID 103370852
3,3,3-trifluoro-N'-hydroxy-2-[(3-methoxypyrrolidin-1-yl)methyl]propanimidamide
CID 103534024
3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]propanimidamide
CID 113808034
(Z)-N'-hydroxy-2-(3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl)acetimidamide
CID 121203250
N'-hydroxy-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanimidamide
CID 129353751
N'-hydroxy-2-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanimidamide
CID 129353752
N'-hydroxy-3-(3-hydroxy-3-methylpyrrolidin-1-yl)propanimidamide
CID 103356307

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylpropanimidamide?
The IUPAC name of N'-hydroxy-3-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylpropanimidamide (CID 112737688) is N'-hydroxy-3-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylpropanimidamide.
What is the SMILES notation for N'-hydroxy-3-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylpropanimidamide?
The canonical SMILES for N'-hydroxy-3-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylpropanimidamide is CC(CN1CCC(O)(C(F)(F)F)C1)C(N)=NO.
What is the InChIKey of N'-hydroxy-3-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylpropanimidamide?
The InChIKey is BHVHVACRVIIPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O2/c1-6(7(13)14-17)4-15-3-2-8(16,5-15)9(10,11)12/h6,16-17H,2-5H2,1H3,(H2,13,14).
What are the key properties of N'-hydroxy-3-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylpropanimidamide?
N'-hydroxy-3-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylpropanimidamide has a molecular weight of 255.24 g/mol, XLogP of 0.37, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylpropanimidamide is sourced from PubChem (CID 112737688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).