2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone

C15H18F3N4O+ — CID 15085990

IUPAC2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(C[N+]12CN3CN(CN(C3)C1)C2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H18F3N4O/c16-15(17,18)13-3-1-12(2-4-13)14(23)5-22-9-19-6-20(10-22)8-21(7-19)11-22/h1-4H,5-11H2/q+1
InChIKeyZYIXNJDUSMWOEU-UHFFFAOYSA-N
MW327.33 g/mol
LogP1.40
Rot. Bonds3

About 2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone

2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 15085990) has the molecular formula C15H18F3N4O+ and a molecular weight of 327.33 g/mol. Its IUPAC name is 2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID15085990
Molecular FormulaC15H18F3N4O+
Molecular Weight327.33 g/mol
Exact Mass327.14
IUPAC Name2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(C[N+]12CN3CN(CN(C3)C1)C2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H18F3N4O/c16-15(17,18)13-3-1-12(2-4-13)14(23)5-22-9-19-6-20(10-22)8-21(7-19)11-22/h1-4H,5-11H2/q+1
InChIKeyZYIXNJDUSMWOEU-UHFFFAOYSA-N
XLogP1.40
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(trifluoromethyl)phenyl]-2-(trifluoromethylsulfanyl)ethanone
CID 122399699
CID 175394574
CID 175394574
3-oxo-3-[4-(trifluoromethyl)phenyl]propanal
CID 43114751
2-oxo-2-[4-(trifluoromethyl)phenyl]ethanesulfonic acid
CID 115049943
4-oxo-4-[4-(trifluoromethyl)phenyl]butanamide
CID 142703913
1-[4-(trifluoromethyl)phenyl]but-3-en-1-one
CID 10488800
N-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 155676275
[4-(trifluoromethyl)benzoyl]azanium
CID 153171776
4-(4-methylphenyl)-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 25402695
methyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
CID 146008143
7-hydroxy-1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 66784650
6-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]hexan-1-one
CID 54339504

Frequently Asked Questions

What is the IUPAC name of 2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone (CID 15085990) is 2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone is O=C(C[N+]12CN3CN(CN(C3)C1)C2)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is ZYIXNJDUSMWOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N4O/c16-15(17,18)13-3-1-12(2-4-13)14(23)5-22-9-19-6-20(10-22)8-21(7-19)11-22/h1-4H,5-11H2/q+1.
What are the key properties of 2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone?
2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 327.33 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 15085990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).