2-[(3aR,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-N'-hydroxyethanimidamide

C10H17F2N3O — CID 129497515

IUPAC2-[(3aR,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-N'-hydroxyethanimidamide
SMILESNC(CN1C[C@@H]2CCCC(F)(F)[C@H]2C1)=NO
InChIInChI=1S/C10H17F2N3O/c11-10(12)3-1-2-7-4-15(5-8(7)10)6-9(13)14-16/h7-8,16H,1-6H2,(H2,13,14)/t7-,8-/m0/s1
InChIKeyMVWLYYWDDIWRQS-YUMQZZPRSA-N
MW233.26 g/mol
LogP1.10
Rot. Bonds2

About 2-[(3aR,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-N'-hydroxyethanimidamide

2-[(3aR,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-N'-hydroxyethanimidamide (PubChem CID 129497515) has the molecular formula C10H17F2N3O and a molecular weight of 233.26 g/mol. Its IUPAC name is 2-[(3aR,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[(3aR,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-N'-hydroxyethanimidamide
PubChem CID129497515
Molecular FormulaC10H17F2N3O
Molecular Weight233.26 g/mol
Exact Mass233.13
IUPAC Name2-[(3aR,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-N'-hydroxyethanimidamide
SMILESNC(CN1C[C@@H]2CCCC(F)(F)[C@H]2C1)=NO
InChIInChI=1S/C10H17F2N3O/c11-10(12)3-1-2-7-4-15(5-8(7)10)6-9(13)14-16/h7-8,16H,1-6H2,(H2,13,14)/t7-,8-/m0/s1
InChIKeyMVWLYYWDDIWRQS-YUMQZZPRSA-N
XLogP1.10
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.26
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[(3aR,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[(3aR,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-N'-hydroxyethanimidamide (CID 129497515) is 2-[(3aR,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[(3aR,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[(3aR,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-N'-hydroxyethanimidamide is NC(CN1C[C@@H]2CCCC(F)(F)[C@H]2C1)=NO.
What is the InChIKey of 2-[(3aR,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-N'-hydroxyethanimidamide?
The InChIKey is MVWLYYWDDIWRQS-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H17F2N3O/c11-10(12)3-1-2-7-4-15(5-8(7)10)6-9(13)14-16/h7-8,16H,1-6H2,(H2,13,14)/t7-,8-/m0/s1.
What are the key properties of 2-[(3aR,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-N'-hydroxyethanimidamide?
2-[(3aR,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-N'-hydroxyethanimidamide has a molecular weight of 233.26 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-N'-hydroxyethanimidamide is sourced from PubChem (CID 129497515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).