1-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)butan-2-one

C10H14F2O — CID 157030649

IUPAC1-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)butan-2-one
SMILESCCC(=O)CC1CC2C(C1)C2(F)F
InChIInChI=1S/C10H14F2O/c1-2-7(13)3-6-4-8-9(5-6)10(8,11)12/h6,8-9H,2-5H2,1H3
InChIKeyFMTKLYWLLOAADD-UHFFFAOYSA-N
MW188.22 g/mol
LogP2.65
Rot. Bonds3

About 1-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)butan-2-one

1-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)butan-2-one (PubChem CID 157030649) has the molecular formula C10H14F2O and a molecular weight of 188.22 g/mol. Its IUPAC name is 1-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)butan-2-one.

Molecular Properties

Compound Name1-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)butan-2-one
PubChem CID157030649
Molecular FormulaC10H14F2O
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name1-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)butan-2-one
SMILESCCC(=O)CC1CC2C(C1)C2(F)F
InChIInChI=1S/C10H14F2O/c1-2-7(13)3-6-4-8-9(5-6)10(8,11)12/h6,8-9H,2-5H2,1H3
InChIKeyFMTKLYWLLOAADD-UHFFFAOYSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)butan-2-one?
The IUPAC name of 1-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)butan-2-one (CID 157030649) is 1-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)butan-2-one.
What is the SMILES notation for 1-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)butan-2-one?
The canonical SMILES for 1-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)butan-2-one is CCC(=O)CC1CC2C(C1)C2(F)F.
What is the InChIKey of 1-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)butan-2-one?
The InChIKey is FMTKLYWLLOAADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2O/c1-2-7(13)3-6-4-8-9(5-6)10(8,11)12/h6,8-9H,2-5H2,1H3.
What are the key properties of 1-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)butan-2-one?
1-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)butan-2-one has a molecular weight of 188.22 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)butan-2-one is sourced from PubChem (CID 157030649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).