1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-2-[4-(trifluoromethyl)phenyl]ethanone

C16H16F3NO — CID 90627294

IUPAC1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)N1C2C=CCC1CC2
InChIInChI=1S/C16H16F3NO/c17-16(18,19)12-6-4-11(5-7-12)10-15(21)20-13-2-1-3-14(20)9-8-13/h1-2,4-7,13-14H,3,8-10H2
InChIKeyRBCLLMSKZPWIHX-UHFFFAOYSA-N
MW295.30 g/mol
LogP3.57
Rot. Bonds2

About 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-2-[4-(trifluoromethyl)phenyl]ethanone

1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 90627294) has the molecular formula C16H16F3NO and a molecular weight of 295.30 g/mol. Its IUPAC name is 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID90627294
Molecular FormulaC16H16F3NO
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)N1C2C=CCC1CC2
InChIInChI=1S/C16H16F3NO/c17-16(18,19)12-6-4-11(5-7-12)10-15(21)20-13-2-1-3-14(20)9-8-13/h1-2,4-7,13-14H,3,8-10H2
InChIKeyRBCLLMSKZPWIHX-UHFFFAOYSA-N
XLogP3.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-dimethylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 63909222
1-[(1R,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 45268762
1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-2-methylpropan-1-one
CID 90627255
N-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 79688212
(2R)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylic acid
CID 78920281
1-cyclopentyl-2-[4-(trifluoromethyl)phenyl]ethanone
CID 62114725
1-(3-aminopiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 62048675
N-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119452098
1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]imidazolidin-2-one
CID 155234103
(3R)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid
CID 124699963
1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 129353255
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

Frequently Asked Questions

What is the IUPAC name of 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-2-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-2-[4-(trifluoromethyl)phenyl]ethanone (CID 90627294) is 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-2-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-2-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-2-[4-(trifluoromethyl)phenyl]ethanone is O=C(Cc1ccc(C(F)(F)F)cc1)N1C2C=CCC1CC2.
What is the InChIKey of 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is RBCLLMSKZPWIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO/c17-16(18,19)12-6-4-11(5-7-12)10-15(21)20-13-2-1-3-14(20)9-8-13/h1-2,4-7,13-14H,3,8-10H2.
What are the key properties of 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-2-[4-(trifluoromethyl)phenyl]ethanone?
1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 295.30 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 90627294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).