1-(8-azabicyclo[3.2.1]octan-3-yl)-6-fluorohexan-1-one

C13H22FNO — CID 171938013

IUPAC1-(8-azabicyclo[3.2.1]octan-3-yl)-6-fluorohexan-1-one
SMILESO=C(CCCCCF)C1CC2CCC(C1)N2
InChIInChI=1S/C13H22FNO/c14-7-3-1-2-4-13(16)10-8-11-5-6-12(9-10)15-11/h10-12,15H,1-9H2
InChIKeyAAAXZGKWAVZKBP-UHFFFAOYSA-N
MW227.32 g/mol
LogP2.62
Rot. Bonds6

About 1-(8-azabicyclo[3.2.1]octan-3-yl)-6-fluorohexan-1-one

1-(8-azabicyclo[3.2.1]octan-3-yl)-6-fluorohexan-1-one (PubChem CID 171938013) has the molecular formula C13H22FNO and a molecular weight of 227.32 g/mol. Its IUPAC name is 1-(8-azabicyclo[3.2.1]octan-3-yl)-6-fluorohexan-1-one.

Molecular Properties

Compound Name1-(8-azabicyclo[3.2.1]octan-3-yl)-6-fluorohexan-1-one
PubChem CID171938013
Molecular FormulaC13H22FNO
Molecular Weight227.32 g/mol
Exact Mass227.17
IUPAC Name1-(8-azabicyclo[3.2.1]octan-3-yl)-6-fluorohexan-1-one
SMILESO=C(CCCCCF)C1CC2CCC(C1)N2
InChIInChI=1S/C13H22FNO/c14-7-3-1-2-4-13(16)10-8-11-5-6-12(9-10)15-11/h10-12,15H,1-9H2
InChIKeyAAAXZGKWAVZKBP-UHFFFAOYSA-N
XLogP2.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.32
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-8-azabicyclo[3.2.1]octan-3-one hydrochloride
CID 126836149
6-(Trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-one
CID 145864828
(+/-)-(1S,5S,6R)-6-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-one
CID 145996570
1-(2,2,2-Trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one
CID 18356410
4-[(1S,3R,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-1,1,1-trifluorobutan-2-one
CID 58278673
(1R,2R,5S)-8-(3-fluoropropyl)-2-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 67209139
2-Methyl-8-azabicyclo[3.2.1]octan-3-one
CID 88987015
6-(2,2,2-Trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one
CID 91008321
3,3-difluoro-4-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]butan-2-one
CID 134335427
(1S,2S,5S)-1-tert-butyl-2-fluoro-8-azabicyclo[3.2.1]octan-3-one
CID 154676816
1,1,1-trifluoro-4-[(2S,5S)-5-methylpiperidin-2-yl]butan-2-one
CID 160252610
[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-[(2S)-pyrrolidin-2-yl]methanone
CID 171744862

Frequently Asked Questions

What is the IUPAC name of 1-(8-azabicyclo[3.2.1]octan-3-yl)-6-fluorohexan-1-one?
The IUPAC name of 1-(8-azabicyclo[3.2.1]octan-3-yl)-6-fluorohexan-1-one (CID 171938013) is 1-(8-azabicyclo[3.2.1]octan-3-yl)-6-fluorohexan-1-one.
What is the SMILES notation for 1-(8-azabicyclo[3.2.1]octan-3-yl)-6-fluorohexan-1-one?
The canonical SMILES for 1-(8-azabicyclo[3.2.1]octan-3-yl)-6-fluorohexan-1-one is O=C(CCCCCF)C1CC2CCC(C1)N2.
What is the InChIKey of 1-(8-azabicyclo[3.2.1]octan-3-yl)-6-fluorohexan-1-one?
The InChIKey is AAAXZGKWAVZKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FNO/c14-7-3-1-2-4-13(16)10-8-11-5-6-12(9-10)15-11/h10-12,15H,1-9H2.
What are the key properties of 1-(8-azabicyclo[3.2.1]octan-3-yl)-6-fluorohexan-1-one?
1-(8-azabicyclo[3.2.1]octan-3-yl)-6-fluorohexan-1-one has a molecular weight of 227.32 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-azabicyclo[3.2.1]octan-3-yl)-6-fluorohexan-1-one is sourced from PubChem (CID 171938013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).