3,3,3-trifluoro-2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide

C9H16F3N3O — CID 103370812

IUPAC3,3,3-trifluoro-2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide
SMILES[H]/N=C(\N)C(CN1CCC(CO)C1)C(F)(F)F
InChIInChI=1S/C9H16F3N3O/c10-9(11,12)7(8(13)14)4-15-2-1-6(3-15)5-16/h6-7,16H,1-5H2,(H3,13,14)
InChIKeyNKWXMKWRIALWAS-UHFFFAOYSA-N
MW239.24 g/mol
LogP0.42
Rot. Bonds4

About 3,3,3-trifluoro-2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide

3,3,3-trifluoro-2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide (PubChem CID 103370812) has the molecular formula C9H16F3N3O and a molecular weight of 239.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide
PubChem CID103370812
Molecular FormulaC9H16F3N3O
Molecular Weight239.24 g/mol
Exact Mass239.12
IUPAC Name3,3,3-trifluoro-2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide
SMILES[H]/N=C(\N)C(CN1CCC(CO)C1)C(F)(F)F
InChIInChI=1S/C9H16F3N3O/c10-9(11,12)7(8(13)14)4-15-2-1-6(3-15)5-16/h6-7,16H,1-5H2,(H3,13,14)
InChIKeyNKWXMKWRIALWAS-UHFFFAOYSA-N
XLogP0.42
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3,3,3-trifluoro-N'-hydroxy-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]propanimidamide
CID 103369889
3,3,3-Trifluoro-2-[(3-hydroxypyrrolidin-1-yl)methyl]propanimidamide
CID 103370713
3,3,3-Trifluoro-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]propanimidamide
CID 103370765
2-[[Ethyl(3-hydroxypropyl)amino]methyl]-3,3,3-trifluoropropanimidamide
CID 103370823
3,3,3-trifluoro-N'-hydroxy-2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide
CID 113808051
3,3,3-Trifluoro-2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]propanimidamide
CID 113808173
3,3,3-Trifluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]propanimidamide
CID 113808180
N'-hydroxy-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanimidamide
CID 103942752
N'-hydroxy-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanimidamide
CID 103942753
3-[3-(Hydroxymethyl)pyrrolidin-1-yl]butanimidamide
CID 112625795
3-[3-(Hydroxymethyl)pyrrolidin-1-yl]propanimidamide
CID 112625800
3-[3-(Hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanimidamide
CID 112625804

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide (CID 103370812) is 3,3,3-trifluoro-2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide is [H]/N=C(\N)C(CN1CCC(CO)C1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide?
The InChIKey is NKWXMKWRIALWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O/c10-9(11,12)7(8(13)14)4-15-2-1-6(3-15)5-16/h6-7,16H,1-5H2,(H3,13,14).
What are the key properties of 3,3,3-trifluoro-2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide?
3,3,3-trifluoro-2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide has a molecular weight of 239.24 g/mol, XLogP of 0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide is sourced from PubChem (CID 103370812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).