1-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propan-1-one

C9H6F4O2 — CID 21138799

IUPAC1-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propan-1-one
SMILESCCC(=O)c1c(F)c(F)c(O)c(F)c1F
InChIInChI=1S/C9H6F4O2/c1-2-3(14)4-5(10)7(12)9(15)8(13)6(4)11/h15H,2H2,1H3
InChIKeyPFIXBIRKBDPYPE-UHFFFAOYSA-N
MW222.14 g/mol
LogP2.54
Rot. Bonds2

About 1-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propan-1-one

1-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propan-1-one (PubChem CID 21138799) has the molecular formula C9H6F4O2 and a molecular weight of 222.14 g/mol. Its IUPAC name is 1-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propan-1-one
PubChem CID21138799
Molecular FormulaC9H6F4O2
Molecular Weight222.14 g/mol
Exact Mass222.03
IUPAC Name1-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propan-1-one
SMILESCCC(=O)c1c(F)c(F)c(O)c(F)c1F
InChIInChI=1S/C9H6F4O2/c1-2-3(14)4-5(10)7(12)9(15)8(13)6(4)11/h15H,2H2,1H3
InChIKeyPFIXBIRKBDPYPE-UHFFFAOYSA-N
XLogP2.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.14
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propan-1-one?
The IUPAC name of 1-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propan-1-one (CID 21138799) is 1-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propan-1-one.
What is the SMILES notation for 1-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propan-1-one?
The canonical SMILES for 1-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propan-1-one is CCC(=O)c1c(F)c(F)c(O)c(F)c1F.
What is the InChIKey of 1-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propan-1-one?
The InChIKey is PFIXBIRKBDPYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4O2/c1-2-3(14)4-5(10)7(12)9(15)8(13)6(4)11/h15H,2H2,1H3.
What are the key properties of 1-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propan-1-one?
1-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propan-1-one has a molecular weight of 222.14 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 21138799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).