3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl fluoride

C8H13FN2O — CID 59418233

IUPAC3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl fluoride
SMILESCN1CC2CCC(C1)N2C(=O)F
InChIInChI=1S/C8H13FN2O/c1-10-4-6-2-3-7(5-10)11(6)8(9)12/h6-7H,2-5H2,1H3
InChIKeyCZMDKZGOLAVMRI-UHFFFAOYSA-N
MW172.20 g/mol
LogP0.85
Rot. Bonds

About 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl fluoride

3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl fluoride (PubChem CID 59418233) has the molecular formula C8H13FN2O and a molecular weight of 172.20 g/mol. Its IUPAC name is 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl fluoride.

Molecular Properties

Compound Name3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl fluoride
PubChem CID59418233
Molecular FormulaC8H13FN2O
Molecular Weight172.20 g/mol
Exact Mass172.10
IUPAC Name3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl fluoride
SMILESCN1CC2CCC(C1)N2C(=O)F
InChIInChI=1S/C8H13FN2O/c1-10-4-6-2-3-7(5-10)11(6)8(9)12/h6-7H,2-5H2,1H3
InChIKeyCZMDKZGOLAVMRI-UHFFFAOYSA-N
XLogP0.85
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl fluoride?
The IUPAC name of 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl fluoride (CID 59418233) is 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl fluoride.
What is the SMILES notation for 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl fluoride?
The canonical SMILES for 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl fluoride is CN1CC2CCC(C1)N2C(=O)F.
What is the InChIKey of 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl fluoride?
The InChIKey is CZMDKZGOLAVMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FN2O/c1-10-4-6-2-3-7(5-10)11(6)8(9)12/h6-7H,2-5H2,1H3.
What are the key properties of 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl fluoride?
3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl fluoride has a molecular weight of 172.20 g/mol, XLogP of 0.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl fluoride is sourced from PubChem (CID 59418233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).