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

C9H5F5O — CID 23263422

IUPAC1-(2,3,4,5,6-pentafluorophenyl)propan-1-one
SMILESCCC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H5F5O/c1-2-3(15)4-5(10)7(12)9(14)8(13)6(4)11/h2H2,1H3
InChIKeyFCWITTYOAQFQCE-UHFFFAOYSA-N
MW224.13 g/mol
LogP2.97
Rot. Bonds2

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

1-(2,3,4,5,6-pentafluorophenyl)propan-1-one (PubChem CID 23263422) has the molecular formula C9H5F5O and a molecular weight of 224.13 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentafluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentafluorophenyl)propan-1-one
PubChem CID23263422
Molecular FormulaC9H5F5O
Molecular Weight224.13 g/mol
Exact Mass224.03
IUPAC Name1-(2,3,4,5,6-pentafluorophenyl)propan-1-one
SMILESCCC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H5F5O/c1-2-3(15)4-5(10)7(12)9(14)8(13)6(4)11/h2H2,1H3
InChIKeyFCWITTYOAQFQCE-UHFFFAOYSA-N
XLogP2.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.13
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)propan-1-one?
The IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)propan-1-one (CID 23263422) is 1-(2,3,4,5,6-pentafluorophenyl)propan-1-one.
What is the SMILES notation for 1-(2,3,4,5,6-pentafluorophenyl)propan-1-one?
The canonical SMILES for 1-(2,3,4,5,6-pentafluorophenyl)propan-1-one is CCC(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-(2,3,4,5,6-pentafluorophenyl)propan-1-one?
The InChIKey is FCWITTYOAQFQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F5O/c1-2-3(15)4-5(10)7(12)9(14)8(13)6(4)11/h2H2,1H3.
What are the key properties of 1-(2,3,4,5,6-pentafluorophenyl)propan-1-one?
1-(2,3,4,5,6-pentafluorophenyl)propan-1-one has a molecular weight of 224.13 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5,6-pentafluorophenyl)propan-1-one is sourced from PubChem (CID 23263422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).