1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

C14H14F3NO2 — CID 129353255

IUPAC1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)N1C[C@H]2C[C@H]1CO2
InChIInChI=1S/C14H14F3NO2/c15-14(16,17)10-3-1-9(2-4-10)5-13(19)18-7-12-6-11(18)8-20-12/h1-4,11-12H,5-8H2/t11-,12+/m0/s1
InChIKeyASPWKNNSZBLZPM-NWDGAFQWSA-N
MW285.26 g/mol
LogP2.25
Rot. Bonds2

About 1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 129353255) has the molecular formula C14H14F3NO2 and a molecular weight of 285.26 g/mol. Its IUPAC name is 1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID129353255
Molecular FormulaC14H14F3NO2
Molecular Weight285.26 g/mol
Exact Mass285.10
IUPAC Name1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)N1C[C@H]2C[C@H]1CO2
InChIInChI=1S/C14H14F3NO2/c15-14(16,17)10-3-1-9(2-4-10)5-13(19)18-7-12-6-11(18)8-20-12/h1-4,11-12H,5-8H2/t11-,12+/m0/s1
InChIKeyASPWKNNSZBLZPM-NWDGAFQWSA-N
XLogP2.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 122245121
(4-tert-butylphenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122160451
(2S,4R)-4-(dimethylamino)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylic acid
CID 118780387
1-[5-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one
CID 167951325
1-[(3S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]prop-2-en-1-one
CID 167802319
(2R)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylic acid
CID 78920281
1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyrazol-1-ylethanone
CID 129353175
1-(6-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 67902997
1-(2,6-dimethylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 63909222
1-(3-aminopiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 62048675
1-[(3R)-3-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 81426431
1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone
CID 118104170

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (CID 129353255) is 1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is O=C(Cc1ccc(C(F)(F)F)cc1)N1C[C@H]2C[C@H]1CO2.
What is the InChIKey of 1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is ASPWKNNSZBLZPM-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H14F3NO2/c15-14(16,17)10-3-1-9(2-4-10)5-13(19)18-7-12-6-11(18)8-20-12/h1-4,11-12H,5-8H2/t11-,12+/m0/s1.
What are the key properties of 1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 285.26 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,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 129353255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).