(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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Related Compounds

(1R,5S)-3-(cyclohexylmethyl)bicyclo[3.2.0]hept-3-en-6-one
CID 129283527
(1R,5S)-3-ethylbicyclo[3.2.0]hept-3-en-6-one
CID 71582576
(1R,5S)-3-butylbicyclo[3.2.0]hept-3-en-6-one
CID 129409262
(3aR,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydropentalen-2-one
CID 125041568
4-[(3,3-difluorocyclobutyl)methyl]thiolan-3-one
CID 131071149
(3,3-difluorocyclobutyl)methanamine
CID 45480376
3-ethyl-1,1-difluorocyclobutane
CID 67229999
2,2,5,5-tetrafluoro-1,3,3a,4,6,6a-hexahydropentalene
CID 139551105
(1R,5S)-bicyclo[3.2.0]hept-3-en-6-one
CID 10986171
diethyl 2-(3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene)propanedioate
CID 131743293
5-chloro-6-(3,3-difluorocyclobutyl)cyclohex-4-ene-1,3-dione
CID 161357854
(1S,5S)-bicyclo[3.2.0]heptan-6-one;(1R,5R)-bicyclo[3.2.0]heptan-6-one
CID 161069334

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).