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

C9H16F3N3O — CID 103370609

IUPAC3,3,3-trifluoro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide
SMILES[H]/N=C(\N)C(CN1CCCC1CO)C(F)(F)F
InChIInChI=1S/C9H16F3N3O/c10-9(11,12)7(8(13)14)4-15-3-1-2-6(15)5-16/h6-7,16H,1-5H2,(H3,13,14)
InChIKeyATPFBEAHDOIIMC-UHFFFAOYSA-N
MW239.24 g/mol
LogP0.56
Rot. Bonds4

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

3,3,3-trifluoro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide (PubChem CID 103370609) has the molecular formula C9H16F3N3O and a molecular weight of 239.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide
PubChem CID103370609
Molecular FormulaC9H16F3N3O
Molecular Weight239.24 g/mol
Exact Mass239.12
IUPAC Name3,3,3-trifluoro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide
SMILES[H]/N=C(\N)C(CN1CCCC1CO)C(F)(F)F
InChIInChI=1S/C9H16F3N3O/c10-9(11,12)7(8(13)14)4-15-3-1-2-6(15)5-16/h6-7,16H,1-5H2,(H3,13,14)
InChIKeyATPFBEAHDOIIMC-UHFFFAOYSA-N
XLogP0.56
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 ≤ 50.56
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

[1-[2-(Aminomethyl)-3,3,3-trifluoropropyl]pyrrolidin-2-yl]methanol
CID 103366193
3,3,3-trifluoro-N'-hydroxy-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide
CID 103369286
3,3,3-trifluoro-N'-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]propanimidamide
CID 103370250
2-[[Cyclopentyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanimidamide
CID 103370664
3,3,3-Trifluoro-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]propanimidamide
CID 103370845
3,3,3-Trifluoro-2-[[5-hydroxypentyl(methyl)amino]methyl]propanimidamide
CID 107200226
3,3,3-Trifluoro-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]propanimidamide
CID 113808129
3,3,3-Trifluoro-2-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]propanimidamide
CID 113808148
3,3,3-Trifluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]propanimidamide
CID 113808180
4-[2-(Hydroxymethyl)pyrrolidin-1-yl]butanimidamide
CID 61407244
3-[2-(Hydroxymethyl)pyrrolidin-1-yl]propanimidamide
CID 61407246
3-[2-(Hydroxymethyl)pyrrolidin-1-yl]pentanimidamide
CID 61407291

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide (CID 103370609) is 3,3,3-trifluoro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide is [H]/N=C(\N)C(CN1CCCC1CO)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide?
The InChIKey is ATPFBEAHDOIIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O/c10-9(11,12)7(8(13)14)4-15-3-1-2-6(15)5-16/h6-7,16H,1-5H2,(H3,13,14).
What are the key properties of 3,3,3-trifluoro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide?
3,3,3-trifluoro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide has a molecular weight of 239.24 g/mol, XLogP of 0.56, 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-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide is sourced from PubChem (CID 103370609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).