3,3,3-trifluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)propanimidamide

C10H16F3N3O — CID 103370777

IUPAC3,3,3-trifluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)propanimidamide
SMILES[H]/N=C(\N)C(CN1CC2CCC(C1)O2)C(F)(F)F
InChIInChI=1S/C10H16F3N3O/c11-10(12,13)8(9(14)15)5-16-3-6-1-2-7(4-16)17-6/h6-8H,1-5H2,(H3,14,15)
InChIKeyKSQYGWGPDSIRHR-UHFFFAOYSA-N
MW251.25 g/mol
LogP0.96
Rot. Bonds3

About 3,3,3-trifluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)propanimidamide

3,3,3-trifluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)propanimidamide (PubChem CID 103370777) has the molecular formula C10H16F3N3O and a molecular weight of 251.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)propanimidamide
PubChem CID103370777
Molecular FormulaC10H16F3N3O
Molecular Weight251.25 g/mol
Exact Mass251.12
IUPAC Name3,3,3-trifluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)propanimidamide
SMILES[H]/N=C(\N)C(CN1CC2CCC(C1)O2)C(F)(F)F
InChIInChI=1S/C10H16F3N3O/c11-10(12,13)8(9(14)15)5-16-3-6-1-2-7(4-16)17-6/h6-8H,1-5H2,(H3,14,15)
InChIKeyKSQYGWGPDSIRHR-UHFFFAOYSA-N
XLogP0.96
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 50.96
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'}

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Related Compounds

3,3,3-Trifluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)propan-1-amine
CID 103366390
3,3,3-Trifluoro-2-[[methyl(oxan-2-ylmethyl)amino]methyl]propanimidamide
CID 103370631
2-[[Ethyl(oxolan-2-ylmethyl)amino]methyl]-3,3,3-trifluoropropanimidamide
CID 103370634
3,3,3-trifluoro-N'-hydroxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)propanimidamide
CID 113808031
3,3,3-Trifluoro-2-[[methyl(oxolan-2-ylmethyl)amino]methyl]propanimidamide
CID 113808131
1-(Oxolan-2-ylmethyl)piperidine-3-carboximidamide
CID 64443483
2-Methyl-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-imine
CID 66370730
Cyclopropyl(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanimine
CID 66370732
3-(8-Oxa-3-azabicyclo[3.2.1]octan-3-yl)propanimidamide
CID 66391920
3-(8-Oxa-3-azabicyclo[3.2.1]octan-3-yl)butanimidamide
CID 66391923
5-(8-Oxa-3-azabicyclo[3.2.1]octan-3-yl)pentanimidamide
CID 66392118
2-Methyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanimidamide
CID 66392511

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)propanimidamide?
The IUPAC name of 3,3,3-trifluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)propanimidamide (CID 103370777) is 3,3,3-trifluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)propanimidamide is [H]/N=C(\N)C(CN1CC2CCC(C1)O2)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)propanimidamide?
The InChIKey is KSQYGWGPDSIRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3O/c11-10(12,13)8(9(14)15)5-16-3-6-1-2-7(4-16)17-6/h6-8H,1-5H2,(H3,14,15).
What are the key properties of 3,3,3-trifluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)propanimidamide?
3,3,3-trifluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)propanimidamide has a molecular weight of 251.25 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)propanimidamide is sourced from PubChem (CID 103370777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).