1-(3-fluoro-3-methyl-6-bicyclo[3.1.0]hexanyl)ethanone

C9H13FO — CID 178011626

IUPAC1-(3-fluoro-3-methyl-6-bicyclo[3.1.0]hexanyl)ethanone
SMILESCC(=O)C1C2CC(C)(F)CC21
InChIInChI=1S/C9H13FO/c1-5(11)8-6-3-9(2,10)4-7(6)8/h6-8H,3-4H2,1-2H3
InChIKeyWDNDGPHOGYXSEY-UHFFFAOYSA-N
MW156.20 g/mol
LogP1.96
Rot. Bonds1

About 1-(3-fluoro-3-methyl-6-bicyclo[3.1.0]hexanyl)ethanone

1-(3-fluoro-3-methyl-6-bicyclo[3.1.0]hexanyl)ethanone (PubChem CID 178011626) has the molecular formula C9H13FO and a molecular weight of 156.20 g/mol. Its IUPAC name is 1-(3-fluoro-3-methyl-6-bicyclo[3.1.0]hexanyl)ethanone.

Molecular Properties

Compound Name1-(3-fluoro-3-methyl-6-bicyclo[3.1.0]hexanyl)ethanone
PubChem CID178011626
Molecular FormulaC9H13FO
Molecular Weight156.20 g/mol
Exact Mass156.10
IUPAC Name1-(3-fluoro-3-methyl-6-bicyclo[3.1.0]hexanyl)ethanone
SMILESCC(=O)C1C2CC(C)(F)CC21
InChIInChI=1S/C9H13FO/c1-5(11)8-6-3-9(2,10)4-7(6)8/h6-8H,3-4H2,1-2H3
InChIKeyWDNDGPHOGYXSEY-UHFFFAOYSA-N
XLogP1.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.20
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

alpha, beta-Thujone
CID 10931629
Thujone
CID 261491
beta-Thujone
CID 91456
3-Thujanone
CID 11027
(-)-beta-Thujone
CID 6553876
(+)-alpha-Thujone
CID 12304612
d-Isothujone
CID 249286
Dihydroumbellulone
CID 565267
Npc44671
CID 6432452
3-Thujanone, (-)-
CID 12304613
(1S,4S,5S)-1-methyl-4-propan-2-ylbicyclo[3.1.0]hexan-2-one
CID 130914701
Tricyclo[3.2.1.0,2,7]octan-3-one
CID 13438596

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-3-methyl-6-bicyclo[3.1.0]hexanyl)ethanone?
The IUPAC name of 1-(3-fluoro-3-methyl-6-bicyclo[3.1.0]hexanyl)ethanone (CID 178011626) is 1-(3-fluoro-3-methyl-6-bicyclo[3.1.0]hexanyl)ethanone.
What is the SMILES notation for 1-(3-fluoro-3-methyl-6-bicyclo[3.1.0]hexanyl)ethanone?
The canonical SMILES for 1-(3-fluoro-3-methyl-6-bicyclo[3.1.0]hexanyl)ethanone is CC(=O)C1C2CC(C)(F)CC21.
What is the InChIKey of 1-(3-fluoro-3-methyl-6-bicyclo[3.1.0]hexanyl)ethanone?
The InChIKey is WDNDGPHOGYXSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO/c1-5(11)8-6-3-9(2,10)4-7(6)8/h6-8H,3-4H2,1-2H3.
What are the key properties of 1-(3-fluoro-3-methyl-6-bicyclo[3.1.0]hexanyl)ethanone?
1-(3-fluoro-3-methyl-6-bicyclo[3.1.0]hexanyl)ethanone has a molecular weight of 156.20 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-3-methyl-6-bicyclo[3.1.0]hexanyl)ethanone is sourced from PubChem (CID 178011626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).