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

C8HCl2F5O — CID 146007729

IUPAC2,2-dichloro-1-(2,3,4,5,6-pentafluorophenyl)ethanone
SMILESO=C(c1c(F)c(F)c(F)c(F)c1F)C(Cl)Cl
InChIInChI=1S/C8HCl2F5O/c9-8(10)7(16)1-2(11)4(13)6(15)5(14)3(1)12/h8H
InChIKeyTUEOFCQBBKWZAN-UHFFFAOYSA-N
MW278.99 g/mol
LogP3.37
Rot. Bonds2

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

2,2-dichloro-1-(2,3,4,5,6-pentafluorophenyl)ethanone (PubChem CID 146007729) has the molecular formula C8HCl2F5O and a molecular weight of 278.99 g/mol. Its IUPAC name is 2,2-dichloro-1-(2,3,4,5,6-pentafluorophenyl)ethanone.

Molecular Properties

Compound Name2,2-dichloro-1-(2,3,4,5,6-pentafluorophenyl)ethanone
PubChem CID146007729
Molecular FormulaC8HCl2F5O
Molecular Weight278.99 g/mol
Exact Mass277.93
IUPAC Name2,2-dichloro-1-(2,3,4,5,6-pentafluorophenyl)ethanone
SMILESO=C(c1c(F)c(F)c(F)c(F)c1F)C(Cl)Cl
InChIInChI=1S/C8HCl2F5O/c9-8(10)7(16)1-2(11)4(13)6(15)5(14)3(1)12/h8H
InChIKeyTUEOFCQBBKWZAN-UHFFFAOYSA-N
XLogP3.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.99
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanone
CID 130136659
2,3,4,5,6-pentafluoro-N,N-di(propan-2-yl)benzamide
CID 4575377
2,2-dichloro-1-(2,3,4,5,6-pentamethylphenyl)ethanone
CID 146007752
2,4,5,6-tetrafluorobenzene-1,3-dicarbonyl chloride
CID 18764629
2,3,4,5,6-pentafluoro(13C)benzoic acid
CID 171380486
chloroform;1,2,3,4,5,6-hexafluorobenzene
CID 88844681
2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)benzoyl chloride
CID 134617411
N,N-dichloro-2,3,4,5,6-pentafluorobenzamide
CID 12568720
mercury;3,4,5,6-tetrafluorophthalic acid
CID 87844638
alumane;2,3,4,5,6-pentafluorobenzoic acid
CID 175014450
potassium (2,3,4,5,6-pentafluorobenzoyl)azanide
CID 171919116
cadmium;bis(2,3,4,5,6-pentafluorobenzoic acid)
CID 135046490

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-(2,3,4,5,6-pentafluorophenyl)ethanone?
The IUPAC name of 2,2-dichloro-1-(2,3,4,5,6-pentafluorophenyl)ethanone (CID 146007729) is 2,2-dichloro-1-(2,3,4,5,6-pentafluorophenyl)ethanone.
What is the SMILES notation for 2,2-dichloro-1-(2,3,4,5,6-pentafluorophenyl)ethanone?
The canonical SMILES for 2,2-dichloro-1-(2,3,4,5,6-pentafluorophenyl)ethanone is O=C(c1c(F)c(F)c(F)c(F)c1F)C(Cl)Cl.
What is the InChIKey of 2,2-dichloro-1-(2,3,4,5,6-pentafluorophenyl)ethanone?
The InChIKey is TUEOFCQBBKWZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HCl2F5O/c9-8(10)7(16)1-2(11)4(13)6(15)5(14)3(1)12/h8H.
What are the key properties of 2,2-dichloro-1-(2,3,4,5,6-pentafluorophenyl)ethanone?
2,2-dichloro-1-(2,3,4,5,6-pentafluorophenyl)ethanone has a molecular weight of 278.99 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-(2,3,4,5,6-pentafluorophenyl)ethanone is sourced from PubChem (CID 146007729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).