6-(1,1,2,2,2-pentafluoroethyl)chromen-2-one

C11H5F5O2 — CID 167114678

IUPAC6-(1,1,2,2,2-pentafluoroethyl)chromen-2-one
SMILESO=c1ccc2cc(C(F)(F)C(F)(F)F)ccc2o1
InChIInChI=1S/C11H5F5O2/c12-10(13,11(14,15)16)7-2-3-8-6(5-7)1-4-9(17)18-8/h1-5H
InChIKeySJPWXMZHMAAODW-UHFFFAOYSA-N
MW264.15 g/mol
LogP3.45
Rot. Bonds1

About 6-(1,1,2,2,2-pentafluoroethyl)chromen-2-one

6-(1,1,2,2,2-pentafluoroethyl)chromen-2-one (PubChem CID 167114678) has the molecular formula C11H5F5O2 and a molecular weight of 264.15 g/mol. Its IUPAC name is 6-(1,1,2,2,2-pentafluoroethyl)chromen-2-one.

Molecular Properties

Compound Name6-(1,1,2,2,2-pentafluoroethyl)chromen-2-one
PubChem CID167114678
Molecular FormulaC11H5F5O2
Molecular Weight264.15 g/mol
Exact Mass264.02
IUPAC Name6-(1,1,2,2,2-pentafluoroethyl)chromen-2-one
SMILESO=c1ccc2cc(C(F)(F)C(F)(F)F)ccc2o1
InChIInChI=1S/C11H5F5O2/c12-10(13,11(14,15)16)7-2-3-8-6(5-7)1-4-9(17)18-8/h1-5H
InChIKeySJPWXMZHMAAODW-UHFFFAOYSA-N
XLogP3.45
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.15
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1,2,2,2-pentafluoroethyl)chromen-2-one?
The IUPAC name of 6-(1,1,2,2,2-pentafluoroethyl)chromen-2-one (CID 167114678) is 6-(1,1,2,2,2-pentafluoroethyl)chromen-2-one.
What is the SMILES notation for 6-(1,1,2,2,2-pentafluoroethyl)chromen-2-one?
The canonical SMILES for 6-(1,1,2,2,2-pentafluoroethyl)chromen-2-one is O=c1ccc2cc(C(F)(F)C(F)(F)F)ccc2o1.
What is the InChIKey of 6-(1,1,2,2,2-pentafluoroethyl)chromen-2-one?
The InChIKey is SJPWXMZHMAAODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F5O2/c12-10(13,11(14,15)16)7-2-3-8-6(5-7)1-4-9(17)18-8/h1-5H.
What are the key properties of 6-(1,1,2,2,2-pentafluoroethyl)chromen-2-one?
6-(1,1,2,2,2-pentafluoroethyl)chromen-2-one has a molecular weight of 264.15 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1,2,2,2-pentafluoroethyl)chromen-2-one is sourced from PubChem (CID 167114678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).