2,2-difluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanone

C8HF7O — CID 130136659

IUPAC2,2-difluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanone
SMILESO=C(c1c(F)c(F)c(F)c(F)c1F)C(F)F
InChIInChI=1S/C8HF7O/c9-2-1(7(16)8(14)15)3(10)5(12)6(13)4(2)11/h8H
InChIKeyHIPCYTSRVSNSAY-UHFFFAOYSA-N
MW246.08 g/mol
LogP2.83
Rot. Bonds2

About 2,2-difluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanone

2,2-difluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanone (PubChem CID 130136659) has the molecular formula C8HF7O and a molecular weight of 246.08 g/mol. Its IUPAC name is 2,2-difluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanone.

Molecular Properties

Compound Name2,2-difluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanone
PubChem CID130136659
Molecular FormulaC8HF7O
Molecular Weight246.08 g/mol
Exact Mass245.99
IUPAC Name2,2-difluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanone
SMILESO=C(c1c(F)c(F)c(F)c(F)c1F)C(F)F
InChIInChI=1S/C8HF7O/c9-2-1(7(16)8(14)15)3(10)5(12)6(13)4(2)11/h8H
InChIKeyHIPCYTSRVSNSAY-UHFFFAOYSA-N
XLogP2.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.08
LogP ≤ 52.83
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 2,2-difluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanone?
The IUPAC name of 2,2-difluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanone (CID 130136659) is 2,2-difluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanone.
What is the SMILES notation for 2,2-difluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanone?
The canonical SMILES for 2,2-difluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanone is O=C(c1c(F)c(F)c(F)c(F)c1F)C(F)F.
What is the InChIKey of 2,2-difluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanone?
The InChIKey is HIPCYTSRVSNSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HF7O/c9-2-1(7(16)8(14)15)3(10)5(12)6(13)4(2)11/h8H.
What are the key properties of 2,2-difluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanone?
2,2-difluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanone has a molecular weight of 246.08 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanone is sourced from PubChem (CID 130136659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).