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

C7H12F3N3O2 — CID 129353751

IUPACN'-hydroxy-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanimidamide
SMILESNC(CN1CC[C@@](O)(C(F)(F)F)C1)=NO
InChIInChI=1S/C7H12F3N3O2/c8-7(9,10)6(14)1-2-13(4-6)3-5(11)12-15/h14-15H,1-4H2,(H2,11,12)/t6-/m0/s1
InChIKeyZBCQCOJJDTZZGG-LURJTMIESA-N
MW227.19 g/mol
LogP-0.27
Rot. Bonds2

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

N'-hydroxy-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanimidamide (PubChem CID 129353751) has the molecular formula C7H12F3N3O2 and a molecular weight of 227.19 g/mol. Its IUPAC name is N'-hydroxy-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanimidamide
PubChem CID129353751
Molecular FormulaC7H12F3N3O2
Molecular Weight227.19 g/mol
Exact Mass227.09
IUPAC NameN'-hydroxy-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanimidamide
SMILESNC(CN1CC[C@@](O)(C(F)(F)F)C1)=NO
InChIInChI=1S/C7H12F3N3O2/c8-7(9,10)6(14)1-2-13(4-6)3-5(11)12-15/h14-15H,1-4H2,(H2,11,12)/t6-/m0/s1
InChIKeyZBCQCOJJDTZZGG-LURJTMIESA-N
XLogP-0.27
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 5-0.27
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-hydroxy-3-methylpyrrolidin-1-yl)methyl]propanimidamide
CID 103370267
N'-hydroxy-3-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylpropanimidamide
CID 112737688
(Z)-N'-hydroxy-2-(3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl)acetimidamide
CID 121203250
(Z)-N'-hydroxy-2-(3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl)acetimidamide
CID 121203278
N'-hydroxy-2-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanimidamide
CID 129353752
N'-hydroxy-2-[(3R)-3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanimidamide
CID 129502527
N'-hydroxy-2-[(3S)-3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanimidamide
CID 129502528
2-[3-Hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanimidamide
CID 130524194
N'-hydroxy-2-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanimidamide
CID 103356315
N'-hydroxy-2-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanimidamide
CID 133630736

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanimidamide?
The IUPAC name of N'-hydroxy-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanimidamide (CID 129353751) is N'-hydroxy-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanimidamide.
What is the SMILES notation for N'-hydroxy-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanimidamide?
The canonical SMILES for N'-hydroxy-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanimidamide is NC(CN1CC[C@@](O)(C(F)(F)F)C1)=NO.
What is the InChIKey of N'-hydroxy-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanimidamide?
The InChIKey is ZBCQCOJJDTZZGG-LURJTMIESA-N. The full InChI is InChI=1S/C7H12F3N3O2/c8-7(9,10)6(14)1-2-13(4-6)3-5(11)12-15/h14-15H,1-4H2,(H2,11,12)/t6-/m0/s1.
What are the key properties of N'-hydroxy-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanimidamide?
N'-hydroxy-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanimidamide has a molecular weight of 227.19 g/mol, XLogP of -0.27, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanimidamide is sourced from PubChem (CID 129353751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).