3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]propanimidamide

C11H18F3N3O2 — CID 103370124

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]propanimidamide
SMILESNC(=NO)C(CN1CC2CCC(O)C2C1)C(F)(F)F
InChIInChI=1S/C11H18F3N3O2/c12-11(13,14)8(10(15)16-19)5-17-3-6-1-2-9(18)7(6)4-17/h6-9,18-19H,1-5H2,(H2,15,16)
InChIKeySHBJNVZYUOETSO-UHFFFAOYSA-N
MW281.28 g/mol
LogP0.61
Rot. Bonds3

About 3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]propanimidamide (PubChem CID 103370124) has the molecular formula C11H18F3N3O2 and a molecular weight of 281.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]propanimidamide
PubChem CID103370124
Molecular FormulaC11H18F3N3O2
Molecular Weight281.28 g/mol
Exact Mass281.14
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]propanimidamide
SMILESNC(=NO)C(CN1CC2CCC(O)C2C1)C(F)(F)F
InChIInChI=1S/C11H18F3N3O2/c12-11(13,14)8(10(15)16-19)5-17-3-6-1-2-9(18)7(6)4-17/h6-9,18-19H,1-5H2,(H2,15,16)
InChIKeySHBJNVZYUOETSO-UHFFFAOYSA-N
XLogP0.61
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 50.61
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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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]propanimidamide (CID 103370124) is 3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]propanimidamide is NC(=NO)C(CN1CC2CCC(O)C2C1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]propanimidamide?
The InChIKey is SHBJNVZYUOETSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O2/c12-11(13,14)8(10(15)16-19)5-17-3-6-1-2-9(18)7(6)4-17/h6-9,18-19H,1-5H2,(H2,15,16).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]propanimidamide has a molecular weight of 281.28 g/mol, XLogP of 0.61, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]propanimidamide is sourced from PubChem (CID 103370124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).