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

C9H16F3N3O — CID 103370633

IUPAC3,3,3-trifluoro-2-[(3-hydroxypiperidin-1-yl)methyl]propanimidamide
SMILES[H]/N=C(\N)C(CN1CCCC(O)C1)C(F)(F)F
InChIInChI=1S/C9H16F3N3O/c10-9(11,12)7(8(13)14)5-15-3-1-2-6(16)4-15/h6-7,16H,1-5H2,(H3,13,14)
InChIKeyNZJXIZNQTHJNBK-UHFFFAOYSA-N
MW239.24 g/mol
LogP0.56
Rot. Bonds3

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

3,3,3-trifluoro-2-[(3-hydroxypiperidin-1-yl)methyl]propanimidamide (PubChem CID 103370633) has the molecular formula C9H16F3N3O and a molecular weight of 239.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-hydroxypiperidin-1-yl)methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-hydroxypiperidin-1-yl)methyl]propanimidamide
PubChem CID103370633
Molecular FormulaC9H16F3N3O
Molecular Weight239.24 g/mol
Exact Mass239.12
IUPAC Name3,3,3-trifluoro-2-[(3-hydroxypiperidin-1-yl)methyl]propanimidamide
SMILES[H]/N=C(\N)C(CN1CCCC(O)C1)C(F)(F)F
InChIInChI=1S/C9H16F3N3O/c10-9(11,12)7(8(13)14)5-15-3-1-2-6(16)4-15/h6-7,16H,1-5H2,(H3,13,14)
InChIKeyNZJXIZNQTHJNBK-UHFFFAOYSA-N
XLogP0.56
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
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]piperidin-3-ol
CID 103366159
3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxypiperidin-1-yl)methyl]propanimidamide
CID 103369227
3,3,3-trifluoro-N'-hydroxy-2-[(3-hydroxypiperidin-1-yl)methyl]propanimidamide
CID 103369309
3,3,3-Trifluoro-2-[(4-hydroxypiperidin-1-yl)methyl]propanimidamide
CID 103370550
3,3,3-Trifluoro-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]propanimidamide
CID 103370562
3,3,3-Trifluoro-2-[(3-propoxypiperidin-1-yl)methyl]propanimidamide
CID 103370657
2-[(3-Ethoxypiperidin-1-yl)methyl]-3,3,3-trifluoropropanimidamide
CID 103370658
3,3,3-Trifluoro-2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]propanimidamide
CID 103370832
3,3,3-Trifluoro-2-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]propanimidamide
CID 103370847
3,3,3-Trifluoro-2-[(3-methoxy-4-methylpiperidin-1-yl)methyl]propanimidamide
CID 103370848
3,3,3-Trifluoro-2-[(3-methoxypiperidin-1-yl)methyl]propanimidamide
CID 103370849
3,3,3-trifluoro-N'-hydroxy-2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]propanimidamide
CID 106836093

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(3-hydroxypiperidin-1-yl)methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-2-[(3-hydroxypiperidin-1-yl)methyl]propanimidamide (CID 103370633) is 3,3,3-trifluoro-2-[(3-hydroxypiperidin-1-yl)methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-hydroxypiperidin-1-yl)methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-hydroxypiperidin-1-yl)methyl]propanimidamide is [H]/N=C(\N)C(CN1CCCC(O)C1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-hydroxypiperidin-1-yl)methyl]propanimidamide?
The InChIKey is NZJXIZNQTHJNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O/c10-9(11,12)7(8(13)14)5-15-3-1-2-6(16)4-15/h6-7,16H,1-5H2,(H3,13,14).
What are the key properties of 3,3,3-trifluoro-2-[(3-hydroxypiperidin-1-yl)methyl]propanimidamide?
3,3,3-trifluoro-2-[(3-hydroxypiperidin-1-yl)methyl]propanimidamide has a molecular weight of 239.24 g/mol, XLogP of 0.56, 3 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-hydroxypiperidin-1-yl)methyl]propanimidamide is sourced from PubChem (CID 103370633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).