1-methyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid

C9H15F3N2O2 — CID 175794828

IUPAC1-methyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid
SMILESCC12CCC(CNC1)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C7H14N2.C2HF3O2/c1-7-3-2-6(9-7)4-8-5-7;3-2(4,5)1(6)7/h6,8-9H,2-5H2,1H3;(H,6,7)
InChIKeyZEGMIQRNZYDXQE-UHFFFAOYSA-N
MW240.22 g/mol
LogP0.73
Rot. Bonds

About 1-methyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid

1-methyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid (PubChem CID 175794828) has the molecular formula C9H15F3N2O2 and a molecular weight of 240.22 g/mol. Its IUPAC name is 1-methyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid
PubChem CID175794828
Molecular FormulaC9H15F3N2O2
Molecular Weight240.22 g/mol
Exact Mass240.11
IUPAC Name1-methyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid
SMILESCC12CCC(CNC1)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C7H14N2.C2HF3O2/c1-7-3-2-6(9-7)4-8-5-7;3-2(4,5)1(6)7/h6,8-9H,2-5H2,1H3;(H,6,7)
InChIKeyZEGMIQRNZYDXQE-UHFFFAOYSA-N
XLogP0.73
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid (CID 175794828) is 1-methyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid is CC12CCC(CNC1)N2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid?
The InChIKey is ZEGMIQRNZYDXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2.C2HF3O2/c1-7-3-2-6(9-7)4-8-5-7;3-2(4,5)1(6)7/h6,8-9H,2-5H2,1H3;(H,6,7).
What are the key properties of 1-methyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid?
1-methyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid has a molecular weight of 240.22 g/mol, XLogP of 0.73, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175794828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).