1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2,2-trifluoroethanone

C7H9F3N2O — CID 86619145

IUPAC1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1C[C@@H]2C[C@H]1CN2)C(F)(F)F
InChIInChI=1S/C7H9F3N2O/c8-7(9,10)6(13)12-3-4-1-5(12)2-11-4/h4-5,11H,1-3H2/t4-,5-/m0/s1
InChIKeyFNUBFNSQYLWHSO-WHFBIAKZSA-N
MW194.16 g/mol
LogP0.12
Rot. Bonds

About 1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2,2-trifluoroethanone

1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2,2-trifluoroethanone (PubChem CID 86619145) has the molecular formula C7H9F3N2O and a molecular weight of 194.16 g/mol. Its IUPAC name is 1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2,2-trifluoroethanone
PubChem CID86619145
Molecular FormulaC7H9F3N2O
Molecular Weight194.16 g/mol
Exact Mass194.07
IUPAC Name1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1C[C@@H]2C[C@H]1CN2)C(F)(F)F
InChIInChI=1S/C7H9F3N2O/c8-7(9,10)6(13)12-3-4-1-5(12)2-11-4/h4-5,11H,1-3H2/t4-,5-/m0/s1
InChIKeyFNUBFNSQYLWHSO-WHFBIAKZSA-N
XLogP0.12
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.16
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2,2-trifluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2,2-trifluoroethanone (CID 86619145) is 1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2,2-trifluoroethanone is O=C(N1C[C@@H]2C[C@H]1CN2)C(F)(F)F.
What is the InChIKey of 1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is FNUBFNSQYLWHSO-WHFBIAKZSA-N. The full InChI is InChI=1S/C7H9F3N2O/c8-7(9,10)6(13)12-3-4-1-5(12)2-11-4/h4-5,11H,1-3H2/t4-,5-/m0/s1.
What are the key properties of 1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2,2-trifluoroethanone?
1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 194.16 g/mol, XLogP of 0.12, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 86619145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).