1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone

C14H14F3NO3 — CID 122245121

IUPAC1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)N1CC2CC1CO2
InChIInChI=1S/C14H14F3NO3/c15-14(16,17)21-11-3-1-9(2-4-11)5-13(19)18-7-12-6-10(18)8-20-12/h1-4,10,12H,5-8H2
InChIKeyLPUJAXUXXABSFS-UHFFFAOYSA-N
MW301.26 g/mol
LogP2.13
Rot. Bonds3

About 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone

1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 122245121) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
PubChem CID122245121
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)N1CC2CC1CO2
InChIInChI=1S/C14H14F3NO3/c15-14(16,17)21-11-3-1-9(2-4-11)5-13(19)18-7-12-6-10(18)8-20-12/h1-4,10,12H,5-8H2
InChIKeyLPUJAXUXXABSFS-UHFFFAOYSA-N
XLogP2.13
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone with MolForge

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Related Compounds

1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 129353255
2-(4-chlorophenyl)-1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone
CID 129353309
[6-[2-hydroxy-5-(trifluoromethoxy)phenyl]naphthalen-2-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
CID 176502976
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 119634515
1-(2,3-dimethylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 120572097
1-(1,3-dioxolan-2-yl)-3-[4-(trifluoromethoxy)phenyl]propan-2-one
CID 103543650
1-(2-thiophen-2-ylpyrrolidin-1-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 55738650
1-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 62620228
1-[4-(3-methylbutyl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 55746191
1-(3-aminopiperidin-1-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone;hydrochloride
CID 119381637
1-(oxolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 65330397
1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 171942839

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone (CID 122245121) is 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone is O=C(Cc1ccc(OC(F)(F)F)cc1)N1CC2CC1CO2.
What is the InChIKey of 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is LPUJAXUXXABSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3/c15-14(16,17)21-11-3-1-9(2-4-11)5-13(19)18-7-12-6-10(18)8-20-12/h1-4,10,12H,5-8H2.
What are the key properties of 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone?
1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 301.26 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 122245121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).