6-methylidene-3,8-diazabicyclo[3.2.1]octane;bis(2,2,2-trifluoroacetic acid)

C11H14F6N2O4 — CID 174160415

IUPAC6-methylidene-3,8-diazabicyclo[3.2.1]octane;bis(2,2,2-trifluoroacetic acid)
SMILESC=C1CC2CNCC1N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C7H12N2.2C2HF3O2/c1-5-2-6-3-8-4-7(5)9-6;2*3-2(4,5)1(6)7/h6-9H,1-4H2;2*(H,6,7)
InChIKeyVMXPBUOBBLNOCE-UHFFFAOYSA-N
MW352.23 g/mol
LogP1.14
Rot. Bonds

About 6-methylidene-3,8-diazabicyclo[3.2.1]octane;bis(2,2,2-trifluoroacetic acid)

6-methylidene-3,8-diazabicyclo[3.2.1]octane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 174160415) has the molecular formula C11H14F6N2O4 and a molecular weight of 352.23 g/mol. Its IUPAC name is 6-methylidene-3,8-diazabicyclo[3.2.1]octane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-methylidene-3,8-diazabicyclo[3.2.1]octane;bis(2,2,2-trifluoroacetic acid)
PubChem CID174160415
Molecular FormulaC11H14F6N2O4
Molecular Weight352.23 g/mol
Exact Mass352.09
IUPAC Name6-methylidene-3,8-diazabicyclo[3.2.1]octane;bis(2,2,2-trifluoroacetic acid)
SMILESC=C1CC2CNCC1N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C7H12N2.2C2HF3O2/c1-5-2-6-3-8-4-7(5)9-6;2*3-2(4,5)1(6)7/h6-9H,1-4H2;2*(H,6,7)
InChIKeyVMXPBUOBBLNOCE-UHFFFAOYSA-N
XLogP1.14
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methylidene-3,8-diazabicyclo[3.2.1]octane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-methylidene-3,8-diazabicyclo[3.2.1]octane;bis(2,2,2-trifluoroacetic acid) (CID 174160415) is 6-methylidene-3,8-diazabicyclo[3.2.1]octane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-methylidene-3,8-diazabicyclo[3.2.1]octane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-methylidene-3,8-diazabicyclo[3.2.1]octane;bis(2,2,2-trifluoroacetic acid) is C=C1CC2CNCC1N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-methylidene-3,8-diazabicyclo[3.2.1]octane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VMXPBUOBBLNOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2.2C2HF3O2/c1-5-2-6-3-8-4-7(5)9-6;2*3-2(4,5)1(6)7/h6-9H,1-4H2;2*(H,6,7).
What are the key properties of 6-methylidene-3,8-diazabicyclo[3.2.1]octane;bis(2,2,2-trifluoroacetic acid)?
6-methylidene-3,8-diazabicyclo[3.2.1]octane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 352.23 g/mol, XLogP of 1.14, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylidene-3,8-diazabicyclo[3.2.1]octane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 174160415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).