1-(3,4-difluoro-5-methoxyphenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one

C11H5F9O2 — CID 146006052

IUPAC1-(3,4-difluoro-5-methoxyphenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
SMILESCOc1cc(C(=O)C(F)(F)C(F)(F)C(F)(F)F)cc(F)c1F
InChIInChI=1S/C11H5F9O2/c1-22-6-3-4(2-5(12)7(6)13)8(21)9(14,15)10(16,17)11(18,19)20/h2-3H,1H3
InChIKeyHASCWVMKINZSKA-UHFFFAOYSA-N
MW340.14 g/mol
LogP3.99
Rot. Bonds4

About 1-(3,4-difluoro-5-methoxyphenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one

1-(3,4-difluoro-5-methoxyphenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one (PubChem CID 146006052) has the molecular formula C11H5F9O2 and a molecular weight of 340.14 g/mol. Its IUPAC name is 1-(3,4-difluoro-5-methoxyphenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one.

Molecular Properties

Compound Name1-(3,4-difluoro-5-methoxyphenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
PubChem CID146006052
Molecular FormulaC11H5F9O2
Molecular Weight340.14 g/mol
Exact Mass340.01
IUPAC Name1-(3,4-difluoro-5-methoxyphenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
SMILESCOc1cc(C(=O)C(F)(F)C(F)(F)C(F)(F)F)cc(F)c1F
InChIInChI=1S/C11H5F9O2/c1-22-6-3-4(2-5(12)7(6)13)8(21)9(14,15)10(16,17)11(18,19)20/h2-3H,1H3
InChIKeyHASCWVMKINZSKA-UHFFFAOYSA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 53.99
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 1-(3,4-difluoro-5-methoxyphenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
The IUPAC name of 1-(3,4-difluoro-5-methoxyphenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one (CID 146006052) is 1-(3,4-difluoro-5-methoxyphenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one.
What is the SMILES notation for 1-(3,4-difluoro-5-methoxyphenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
The canonical SMILES for 1-(3,4-difluoro-5-methoxyphenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one is COc1cc(C(=O)C(F)(F)C(F)(F)C(F)(F)F)cc(F)c1F.
What is the InChIKey of 1-(3,4-difluoro-5-methoxyphenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
The InChIKey is HASCWVMKINZSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F9O2/c1-22-6-3-4(2-5(12)7(6)13)8(21)9(14,15)10(16,17)11(18,19)20/h2-3H,1H3.
What are the key properties of 1-(3,4-difluoro-5-methoxyphenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
1-(3,4-difluoro-5-methoxyphenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one has a molecular weight of 340.14 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluoro-5-methoxyphenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one is sourced from PubChem (CID 146006052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).