2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanimidamide

C8H14F3N3O2 — CID 106669815

IUPAC2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(CN1CC(O)C(O)C1)C(F)(F)F
InChIInChI=1S/C8H14F3N3O2/c9-8(10,11)4(7(12)13)1-14-2-5(15)6(16)3-14/h4-6,15-16H,1-3H2,(H3,12,13)
InChIKeyYWOLSLRRLSUQON-UHFFFAOYSA-N
MW241.21 g/mol
LogP-0.86
Rot. Bonds3

About 2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanimidamide

2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanimidamide (PubChem CID 106669815) has the molecular formula C8H14F3N3O2 and a molecular weight of 241.21 g/mol. Its IUPAC name is 2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanimidamide.

Molecular Properties

Compound Name2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanimidamide
PubChem CID106669815
Molecular FormulaC8H14F3N3O2
Molecular Weight241.21 g/mol
Exact Mass241.10
IUPAC Name2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(CN1CC(O)C(O)C1)C(F)(F)F
InChIInChI=1S/C8H14F3N3O2/c9-8(10,11)4(7(12)13)1-14-2-5(15)6(16)3-14/h4-6,15-16H,1-3H2,(H3,12,13)
InChIKeyYWOLSLRRLSUQON-UHFFFAOYSA-N
XLogP-0.86
TPSA93.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-hydroxypyrrolidin-1-yl)methyl]propanimidamide
CID 103369402
3,3,3-Trifluoro-2-[(3-hydroxypyrrolidin-1-yl)methyl]propanimidamide
CID 103370713
1-[2-(Aminomethyl)-3,3,3-trifluoropropyl]pyrrolidine-3,4-diol
CID 106668172
3,3,3-Trifluoro-2-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]propanimidamide
CID 113808137
2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 113862564
3-(3-Hydroxypyrrolidin-1-yl)-2-methylpropanimidamide
CID 62943569
3-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-2-methylpropanimidamide
CID 106669733
3-(3,4-Dihydroxypyrrolidin-1-yl)propanimidamide
CID 106669804
3-(3,4-Dihydroxypyrrolidin-1-yl)-2-methylpropanimidamide
CID 106669808
4-(3,4-Dihydroxypyrrolidin-1-yl)butanimidamide
CID 106669811

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanimidamide?
The IUPAC name of 2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanimidamide (CID 106669815) is 2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanimidamide.
What is the SMILES notation for 2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanimidamide?
The canonical SMILES for 2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanimidamide is [H]/N=C(\N)C(CN1CC(O)C(O)C1)C(F)(F)F.
What is the InChIKey of 2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanimidamide?
The InChIKey is YWOLSLRRLSUQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3N3O2/c9-8(10,11)4(7(12)13)1-14-2-5(15)6(16)3-14/h4-6,15-16H,1-3H2,(H3,12,13).
What are the key properties of 2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanimidamide?
2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanimidamide has a molecular weight of 241.21 g/mol, XLogP of -0.86, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanimidamide is sourced from PubChem (CID 106669815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).