1-[(1R,5S)-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone

C15H17F3N2O — CID 71760717

IUPAC1-[(1R,5S)-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone
SMILESCC(=O)N1C[C@@H]2C(c3ccccc3)[C@H](C1)N2CC(F)(F)F
InChIInChI=1S/C15H17F3N2O/c1-10(21)19-7-12-14(11-5-3-2-4-6-11)13(8-19)20(12)9-15(16,17)18/h2-6,12-14H,7-9H2,1H3/t12-,13+,14?
InChIKeyWEIKFCGNJVWZGX-PBWFPOADSA-N
MW298.31 g/mol
LogP2.25
Rot. Bonds2

About 1-[(1R,5S)-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone

1-[(1R,5S)-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone (PubChem CID 71760717) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is 1-[(1R,5S)-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,5S)-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone
PubChem CID71760717
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name1-[(1R,5S)-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone
SMILESCC(=O)N1C[C@@H]2C(c3ccccc3)[C@H](C1)N2CC(F)(F)F
InChIInChI=1S/C15H17F3N2O/c1-10(21)19-7-12-14(11-5-3-2-4-6-11)13(8-19)20(12)9-15(16,17)18/h2-6,12-14H,7-9H2,1H3/t12-,13+,14?
InChIKeyWEIKFCGNJVWZGX-PBWFPOADSA-N
XLogP2.25
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone?
The IUPAC name of 1-[(1R,5S)-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone (CID 71760717) is 1-[(1R,5S)-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone.
What is the SMILES notation for 1-[(1R,5S)-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone?
The canonical SMILES for 1-[(1R,5S)-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone is CC(=O)N1C[C@@H]2C(c3ccccc3)[C@H](C1)N2CC(F)(F)F.
What is the InChIKey of 1-[(1R,5S)-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone?
The InChIKey is WEIKFCGNJVWZGX-PBWFPOADSA-N. The full InChI is InChI=1S/C15H17F3N2O/c1-10(21)19-7-12-14(11-5-3-2-4-6-11)13(8-19)20(12)9-15(16,17)18/h2-6,12-14H,7-9H2,1H3/t12-,13+,14?.
What are the key properties of 1-[(1R,5S)-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone?
1-[(1R,5S)-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone has a molecular weight of 298.31 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone is sourced from PubChem (CID 71760717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).