4-bromo-6-(4,4-difluorocyclohexyl)pyran-2-one

C11H11BrF2O2 — CID 142677418

IUPAC4-bromo-6-(4,4-difluorocyclohexyl)pyran-2-one
SMILESO=c1cc(Br)cc(C2CCC(F)(F)CC2)o1
InChIInChI=1S/C11H11BrF2O2/c12-8-5-9(16-10(15)6-8)7-1-3-11(13,14)4-2-7/h5-7H,1-4H2
InChIKeyZCLVASRLBUFYKZ-UHFFFAOYSA-N
MW293.11 g/mol
LogP3.70
Rot. Bonds1

About 4-bromo-6-(4,4-difluorocyclohexyl)pyran-2-one

4-bromo-6-(4,4-difluorocyclohexyl)pyran-2-one (PubChem CID 142677418) has the molecular formula C11H11BrF2O2 and a molecular weight of 293.11 g/mol. Its IUPAC name is 4-bromo-6-(4,4-difluorocyclohexyl)pyran-2-one.

Molecular Properties

Compound Name4-bromo-6-(4,4-difluorocyclohexyl)pyran-2-one
PubChem CID142677418
Molecular FormulaC11H11BrF2O2
Molecular Weight293.11 g/mol
Exact Mass291.99
IUPAC Name4-bromo-6-(4,4-difluorocyclohexyl)pyran-2-one
SMILESO=c1cc(Br)cc(C2CCC(F)(F)CC2)o1
InChIInChI=1S/C11H11BrF2O2/c12-8-5-9(16-10(15)6-8)7-1-3-11(13,14)4-2-7/h5-7H,1-4H2
InChIKeyZCLVASRLBUFYKZ-UHFFFAOYSA-N
XLogP3.70
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.11
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(4,4-difluorocyclohexyl)pyran-2-one?
The IUPAC name of 4-bromo-6-(4,4-difluorocyclohexyl)pyran-2-one (CID 142677418) is 4-bromo-6-(4,4-difluorocyclohexyl)pyran-2-one.
What is the SMILES notation for 4-bromo-6-(4,4-difluorocyclohexyl)pyran-2-one?
The canonical SMILES for 4-bromo-6-(4,4-difluorocyclohexyl)pyran-2-one is O=c1cc(Br)cc(C2CCC(F)(F)CC2)o1.
What is the InChIKey of 4-bromo-6-(4,4-difluorocyclohexyl)pyran-2-one?
The InChIKey is ZCLVASRLBUFYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O2/c12-8-5-9(16-10(15)6-8)7-1-3-11(13,14)4-2-7/h5-7H,1-4H2.
What are the key properties of 4-bromo-6-(4,4-difluorocyclohexyl)pyran-2-one?
4-bromo-6-(4,4-difluorocyclohexyl)pyran-2-one has a molecular weight of 293.11 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(4,4-difluorocyclohexyl)pyran-2-one is sourced from PubChem (CID 142677418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).