(1R,5S)-3-[(3,3-difluorocyclobutyl)methyl]bicyclo[3.2.0]hept-3-en-6-one

C12H14F2O — CID 129283650

IUPAC(1R,5S)-3-[(3,3-difluorocyclobutyl)methyl]bicyclo[3.2.0]hept-3-en-6-one
SMILESO=C1C[C@H]2CC(CC3CC(F)(F)C3)=C[C@@H]12
InChIInChI=1S/C12H14F2O/c13-12(14)5-8(6-12)1-7-2-9-4-11(15)10(9)3-7/h3,8-10H,1-2,4-6H2/t9-,10-/m1/s1
InChIKeyJSDVNBXWNPGROT-NXEZZACHSA-N
MW212.24 g/mol
LogP2.96
Rot. Bonds2

About (1R,5S)-3-[(3,3-difluorocyclobutyl)methyl]bicyclo[3.2.0]hept-3-en-6-one

(1R,5S)-3-[(3,3-difluorocyclobutyl)methyl]bicyclo[3.2.0]hept-3-en-6-one (PubChem CID 129283650) has the molecular formula C12H14F2O and a molecular weight of 212.24 g/mol. Its IUPAC name is (1R,5S)-3-[(3,3-difluorocyclobutyl)methyl]bicyclo[3.2.0]hept-3-en-6-one.

Molecular Properties

Compound Name(1R,5S)-3-[(3,3-difluorocyclobutyl)methyl]bicyclo[3.2.0]hept-3-en-6-one
PubChem CID129283650
Molecular FormulaC12H14F2O
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(1R,5S)-3-[(3,3-difluorocyclobutyl)methyl]bicyclo[3.2.0]hept-3-en-6-one
SMILESO=C1C[C@H]2CC(CC3CC(F)(F)C3)=C[C@@H]12
InChIInChI=1S/C12H14F2O/c13-12(14)5-8(6-12)1-7-2-9-4-11(15)10(9)3-7/h3,8-10H,1-2,4-6H2/t9-,10-/m1/s1
InChIKeyJSDVNBXWNPGROT-NXEZZACHSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[(3,3-difluorocyclobutyl)methyl]bicyclo[3.2.0]hept-3-en-6-one?
The IUPAC name of (1R,5S)-3-[(3,3-difluorocyclobutyl)methyl]bicyclo[3.2.0]hept-3-en-6-one (CID 129283650) is (1R,5S)-3-[(3,3-difluorocyclobutyl)methyl]bicyclo[3.2.0]hept-3-en-6-one.
What is the SMILES notation for (1R,5S)-3-[(3,3-difluorocyclobutyl)methyl]bicyclo[3.2.0]hept-3-en-6-one?
The canonical SMILES for (1R,5S)-3-[(3,3-difluorocyclobutyl)methyl]bicyclo[3.2.0]hept-3-en-6-one is O=C1C[C@H]2CC(CC3CC(F)(F)C3)=C[C@@H]12.
What is the InChIKey of (1R,5S)-3-[(3,3-difluorocyclobutyl)methyl]bicyclo[3.2.0]hept-3-en-6-one?
The InChIKey is JSDVNBXWNPGROT-NXEZZACHSA-N. The full InChI is InChI=1S/C12H14F2O/c13-12(14)5-8(6-12)1-7-2-9-4-11(15)10(9)3-7/h3,8-10H,1-2,4-6H2/t9-,10-/m1/s1.
What are the key properties of (1R,5S)-3-[(3,3-difluorocyclobutyl)methyl]bicyclo[3.2.0]hept-3-en-6-one?
(1R,5S)-3-[(3,3-difluorocyclobutyl)methyl]bicyclo[3.2.0]hept-3-en-6-one has a molecular weight of 212.24 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[(3,3-difluorocyclobutyl)methyl]bicyclo[3.2.0]hept-3-en-6-one is sourced from PubChem (CID 129283650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).