2-(1,1,2,2,3,3,3-heptafluoropropyl)-7-methylchromen-4-one

C13H7F7O2 — CID 134830531

IUPAC2-(1,1,2,2,3,3,3-heptafluoropropyl)-7-methylchromen-4-one
SMILESCc1ccc2c(=O)cc(C(F)(F)C(F)(F)C(F)(F)F)oc2c1
InChIInChI=1S/C13H7F7O2/c1-6-2-3-7-8(21)5-10(22-9(7)4-6)11(14,15)12(16,17)13(18,19)20/h2-5H,1H3
InChIKeyBRNBOOCZJAOXQV-UHFFFAOYSA-N
MW328.18 g/mol
LogP4.39
Rot. Bonds2

About 2-(1,1,2,2,3,3,3-heptafluoropropyl)-7-methylchromen-4-one

2-(1,1,2,2,3,3,3-heptafluoropropyl)-7-methylchromen-4-one (PubChem CID 134830531) has the molecular formula C13H7F7O2 and a molecular weight of 328.18 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,3-heptafluoropropyl)-7-methylchromen-4-one.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,3-heptafluoropropyl)-7-methylchromen-4-one
PubChem CID134830531
Molecular FormulaC13H7F7O2
Molecular Weight328.18 g/mol
Exact Mass328.03
IUPAC Name2-(1,1,2,2,3,3,3-heptafluoropropyl)-7-methylchromen-4-one
SMILESCc1ccc2c(=O)cc(C(F)(F)C(F)(F)C(F)(F)F)oc2c1
InChIInChI=1S/C13H7F7O2/c1-6-2-3-7-8(21)5-10(22-9(7)4-6)11(14,15)12(16,17)13(18,19)20/h2-5H,1H3
InChIKeyBRNBOOCZJAOXQV-UHFFFAOYSA-N
XLogP4.39
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.18
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-7-methylchromen-4-one?
The IUPAC name of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-7-methylchromen-4-one (CID 134830531) is 2-(1,1,2,2,3,3,3-heptafluoropropyl)-7-methylchromen-4-one.
What is the SMILES notation for 2-(1,1,2,2,3,3,3-heptafluoropropyl)-7-methylchromen-4-one?
The canonical SMILES for 2-(1,1,2,2,3,3,3-heptafluoropropyl)-7-methylchromen-4-one is Cc1ccc2c(=O)cc(C(F)(F)C(F)(F)C(F)(F)F)oc2c1.
What is the InChIKey of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-7-methylchromen-4-one?
The InChIKey is BRNBOOCZJAOXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F7O2/c1-6-2-3-7-8(21)5-10(22-9(7)4-6)11(14,15)12(16,17)13(18,19)20/h2-5H,1H3.
What are the key properties of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-7-methylchromen-4-one?
2-(1,1,2,2,3,3,3-heptafluoropropyl)-7-methylchromen-4-one has a molecular weight of 328.18 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,3-heptafluoropropyl)-7-methylchromen-4-one is sourced from PubChem (CID 134830531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).