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

C15H17F3N2O — CID 71760236

IUPAC1-[(1S,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-/m1/s1
InChIKeyWEIKFCGNJVWZGX-CHWSQXEVSA-N
MW298.31 g/mol
LogP2.25
Rot. Bonds2

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

1-[(1S,5S)-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone (PubChem CID 71760236) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is 1-[(1S,5S)-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,5S)-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone
PubChem CID71760236
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name1-[(1S,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-/m1/s1
InChIKeyWEIKFCGNJVWZGX-CHWSQXEVSA-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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Related Compounds

1-Acetyl-4-(2,2-diphenylethyl)piperazine
CID 756869
(R)-1-(4-(1-amino-2-(2,5-difluorophenyl)ethyl)piperidin-1-yl)ethanone
CID 53317581
1-(4-Benzylpiperidin-1-yl)-2,2,2-trifluoroethanone
CID 897795
US11214540, Example 81
CID 142475084
US11214540, Example 71
CID 155138994
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N-[2-(4-benzylpiperidin-1-yl)propyl]-N-pentan-3-ylpropanamide
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N-[2-(4-benzylpiperidin-1-yl)propyl]-N-(2-phenylethyl)propanamide
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1-[2-(4-Fluoro-phenyl)-ethyl]-4-[3-(2-methyl-piperidin-1-yl)-propyl]-piperazine-2,5-dione
CID 44399838
N,N-dimethyl-2-(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)acetamide
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(1-Methylpiperidin-4-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 172436135
1-[4-[2-(Trifluoromethyl)phenyl]piperidin-1-yl]ethanone
CID 71654429

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S)-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone?
The IUPAC name of 1-[(1S,5S)-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone (CID 71760236) is 1-[(1S,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-[(1S,5S)-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone?
The canonical SMILES for 1-[(1S,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-[(1S,5S)-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone?
The InChIKey is WEIKFCGNJVWZGX-CHWSQXEVSA-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-/m1/s1.
What are the key properties of 1-[(1S,5S)-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone?
1-[(1S,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-[(1S,5S)-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone is sourced from PubChem (CID 71760236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).