1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone

C23H23F4NO — CID 171942925

IUPAC1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cc(F)cc(C(F)(F)F)c1)C1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C23H23F4NO/c24-19-9-16(8-18(13-19)23(25,26)27)10-22(29)17-11-20-6-7-21(12-17)28(20)14-15-4-2-1-3-5-15/h1-5,8-9,13,17,20-21H,6-7,10-12,14H2
InChIKeyXLEHUZSMUKBSGG-UHFFFAOYSA-N
MW405.44 g/mol
LogP5.40
Rot. Bonds5

About 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone

1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 171942925) has the molecular formula C23H23F4NO and a molecular weight of 405.44 g/mol. Its IUPAC name is 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
PubChem CID171942925
Molecular FormulaC23H23F4NO
Molecular Weight405.44 g/mol
Exact Mass405.17
IUPAC Name1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cc(F)cc(C(F)(F)F)c1)C1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C23H23F4NO/c24-19-9-16(8-18(13-19)23(25,26)27)10-22(29)17-11-20-6-7-21(12-17)28(20)14-15-4-2-1-3-5-15/h1-5,8-9,13,17,20-21H,6-7,10-12,14H2
InChIKeyXLEHUZSMUKBSGG-UHFFFAOYSA-N
XLogP5.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.44
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone with MolForge

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Related Compounds

benzyl 3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171942924
1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(3-fluorophenyl)ethanone
CID 171944859
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,6-difluorophenyl)ethanone
CID 171947623
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 171949810
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 171949521
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3,5,6-tetrafluorophenyl)methanone
CID 171941142
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 171939643
1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[3-(difluoromethoxy)phenyl]ethanone
CID 171949096
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(3-fluoro-5-methoxyphenyl)methanone
CID 171947381
1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one
CID 171948222
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(4-fluoro-2-methylphenyl)methanone
CID 171945071
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylpentan-1-one
CID 171938575

Frequently Asked Questions

What is the IUPAC name of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone (CID 171942925) is 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone is O=C(Cc1cc(F)cc(C(F)(F)F)c1)C1CC2CCC(C1)N2Cc1ccccc1.
What is the InChIKey of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is XLEHUZSMUKBSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4NO/c24-19-9-16(8-18(13-19)23(25,26)27)10-22(29)17-11-20-6-7-21(12-17)28(20)14-15-4-2-1-3-5-15/h1-5,8-9,13,17,20-21H,6-7,10-12,14H2.
What are the key properties of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone?
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 405.44 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 171942925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).