5-fluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pentan-1-one

C13H22FNO — CID 171938694

IUPAC5-fluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pentan-1-one
SMILESCN1C2CCC1CC(C(=O)CCCCF)C2
InChIInChI=1S/C13H22FNO/c1-15-11-5-6-12(15)9-10(8-11)13(16)4-2-3-7-14/h10-12H,2-9H2,1H3
InChIKeyPNCGLVFCRBDEII-UHFFFAOYSA-N
MW227.32 g/mol
LogP2.57
Rot. Bonds5

About 5-fluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pentan-1-one

5-fluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pentan-1-one (PubChem CID 171938694) has the molecular formula C13H22FNO and a molecular weight of 227.32 g/mol. Its IUPAC name is 5-fluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pentan-1-one.

Molecular Properties

Compound Name5-fluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pentan-1-one
PubChem CID171938694
Molecular FormulaC13H22FNO
Molecular Weight227.32 g/mol
Exact Mass227.17
IUPAC Name5-fluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pentan-1-one
SMILESCN1C2CCC1CC(C(=O)CCCCF)C2
InChIInChI=1S/C13H22FNO/c1-15-11-5-6-12(15)9-10(8-11)13(16)4-2-3-7-14/h10-12H,2-9H2,1H3
InChIKeyPNCGLVFCRBDEII-UHFFFAOYSA-N
XLogP2.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.32
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Ethyl-8-methyl-8-aza-bicyclo[3.2.1]oct-2-yl)-propan-1-one
CID 44458623
2,8-Dimethyl-8-azabicyclo[3.2.1]octan-3-one
CID 54521676
2-Methyl-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one
CID 54292616
8-Methyl-2-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-one
CID 54471378
2,4-Dimethyl-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one
CID 57195571
(1R,2R,5S)-8-(3-fluoropropyl)-2-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 67209139
8-(3-Fluoropropyl)-1-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 123895532
(1R,5S)-8-methyl-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-2-one
CID 141999062
1-(8-Methyl-8-azabicyclo[3.2.1]octan-2-yl)ethanone
CID 18995706
2beta-Propanoyl tropane
CID 129712120
(2S,10aS)-2-methyl-2,3,4,6,7,8,10,10a-octahydro-1H-pyrido[1,2-a]azepin-9-one
CID 162403326
2-[1-(2-Fluoroethyl)pyrrolidin-2-yl]cyclohexan-1-one
CID 80695192

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pentan-1-one?
The IUPAC name of 5-fluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pentan-1-one (CID 171938694) is 5-fluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pentan-1-one.
What is the SMILES notation for 5-fluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pentan-1-one?
The canonical SMILES for 5-fluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pentan-1-one is CN1C2CCC1CC(C(=O)CCCCF)C2.
What is the InChIKey of 5-fluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pentan-1-one?
The InChIKey is PNCGLVFCRBDEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FNO/c1-15-11-5-6-12(15)9-10(8-11)13(16)4-2-3-7-14/h10-12H,2-9H2,1H3.
What are the key properties of 5-fluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pentan-1-one?
5-fluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pentan-1-one has a molecular weight of 227.32 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pentan-1-one is sourced from PubChem (CID 171938694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).