(1R,4S)-2-(4-fluorophenyl)-7,7-dimethyl-2-azabicyclo[2.2.2]octan-5-one

C15H18FNO — CID 155211462

IUPAC(1R,4S)-2-(4-fluorophenyl)-7,7-dimethyl-2-azabicyclo[2.2.2]octan-5-one
SMILESCC1(C)C[C@H]2CN(c3ccc(F)cc3)[C@@H]1CC2=O
InChIInChI=1S/C15H18FNO/c1-15(2)8-10-9-17(14(15)7-13(10)18)12-5-3-11(16)4-6-12/h3-6,10,14H,7-9H2,1-2H3/t10-,14+/m0/s1
InChIKeyTTXXVWMCSSNOFO-IINYFYTJSA-N
MW247.31 g/mol
LogP3.02
Rot. Bonds1

About (1R,4S)-2-(4-fluorophenyl)-7,7-dimethyl-2-azabicyclo[2.2.2]octan-5-one

(1R,4S)-2-(4-fluorophenyl)-7,7-dimethyl-2-azabicyclo[2.2.2]octan-5-one (PubChem CID 155211462) has the molecular formula C15H18FNO and a molecular weight of 247.31 g/mol. Its IUPAC name is (1R,4S)-2-(4-fluorophenyl)-7,7-dimethyl-2-azabicyclo[2.2.2]octan-5-one.

Molecular Properties

Compound Name(1R,4S)-2-(4-fluorophenyl)-7,7-dimethyl-2-azabicyclo[2.2.2]octan-5-one
PubChem CID155211462
Molecular FormulaC15H18FNO
Molecular Weight247.31 g/mol
Exact Mass247.14
IUPAC Name(1R,4S)-2-(4-fluorophenyl)-7,7-dimethyl-2-azabicyclo[2.2.2]octan-5-one
SMILESCC1(C)C[C@H]2CN(c3ccc(F)cc3)[C@@H]1CC2=O
InChIInChI=1S/C15H18FNO/c1-15(2)8-10-9-17(14(15)7-13(10)18)12-5-3-11(16)4-6-12/h3-6,10,14H,7-9H2,1-2H3/t10-,14+/m0/s1
InChIKeyTTXXVWMCSSNOFO-IINYFYTJSA-N
XLogP3.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-Phenylpiperazin-1-yl)bicyclo(3.3.1)nonan-9-one
CID 20145
Bicyclo(3.3.1)nonan-9-one, 2-(4-(p-fluorophenyl)-1-piperazinyl)-, monohydrochloride
CID 37471
7-(4-Phenyl-1-piperazinyl)bicyclo(4.3.1)decan-10-one
CID 199440
3-Methyl-2-(4-phenyl-1-piperazinyl)bicyclo(3.3.1)nonan-9-one
CID 199442
2,3-Bis(4-fluorophenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 76016777
3,5',5'-Trimethyl-2,3,4,4a,5,6-hexahydro-1h-spiro[benzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione
CID 17038230
3-Methyl-2,3,4,4a,5,6-hexahydro-1h-spiro-[benzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione
CID 17038233
2',4,4,4'-Tetramethyl-1',2',3',4',4'A,6'-hexahydrospiro[cyclohexane-1,5'-pyrido[1,2-A]quinoline]-2,6-dione
CID 17038231
(4aS)-5',5'-dimethyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione
CID 92240075
1-[4-[2-[4-(2-Fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]propan-2-one
CID 24781800
(3S)-3-benzyl-1-(4-fluorophenyl)-3-(3-methylbutanoyl)piperidin-2-one
CID 58170217
(3R)-3-benzyl-1-(4-fluorophenyl)-3-(3-methylbutanoyl)piperidin-2-one
CID 58170289

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-2-(4-fluorophenyl)-7,7-dimethyl-2-azabicyclo[2.2.2]octan-5-one?
The IUPAC name of (1R,4S)-2-(4-fluorophenyl)-7,7-dimethyl-2-azabicyclo[2.2.2]octan-5-one (CID 155211462) is (1R,4S)-2-(4-fluorophenyl)-7,7-dimethyl-2-azabicyclo[2.2.2]octan-5-one.
What is the SMILES notation for (1R,4S)-2-(4-fluorophenyl)-7,7-dimethyl-2-azabicyclo[2.2.2]octan-5-one?
The canonical SMILES for (1R,4S)-2-(4-fluorophenyl)-7,7-dimethyl-2-azabicyclo[2.2.2]octan-5-one is CC1(C)C[C@H]2CN(c3ccc(F)cc3)[C@@H]1CC2=O.
What is the InChIKey of (1R,4S)-2-(4-fluorophenyl)-7,7-dimethyl-2-azabicyclo[2.2.2]octan-5-one?
The InChIKey is TTXXVWMCSSNOFO-IINYFYTJSA-N. The full InChI is InChI=1S/C15H18FNO/c1-15(2)8-10-9-17(14(15)7-13(10)18)12-5-3-11(16)4-6-12/h3-6,10,14H,7-9H2,1-2H3/t10-,14+/m0/s1.
What are the key properties of (1R,4S)-2-(4-fluorophenyl)-7,7-dimethyl-2-azabicyclo[2.2.2]octan-5-one?
(1R,4S)-2-(4-fluorophenyl)-7,7-dimethyl-2-azabicyclo[2.2.2]octan-5-one has a molecular weight of 247.31 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-2-(4-fluorophenyl)-7,7-dimethyl-2-azabicyclo[2.2.2]octan-5-one is sourced from PubChem (CID 155211462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).