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

C8H2F5IO — CID 89355584

IUPAC2-iodo-1-(2,3,4,5,6-pentafluorophenyl)ethanone
SMILESO=C(CI)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C8H2F5IO/c9-4-3(2(15)1-14)5(10)7(12)8(13)6(4)11/h1H2
InChIKeyBUMWXNDOVJJKRQ-UHFFFAOYSA-N
MW336.00 g/mol
LogP3.00
Rot. Bonds2

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

2-iodo-1-(2,3,4,5,6-pentafluorophenyl)ethanone (PubChem CID 89355584) has the molecular formula C8H2F5IO and a molecular weight of 336.00 g/mol. Its IUPAC name is 2-iodo-1-(2,3,4,5,6-pentafluorophenyl)ethanone.

Molecular Properties

Compound Name2-iodo-1-(2,3,4,5,6-pentafluorophenyl)ethanone
PubChem CID89355584
Molecular FormulaC8H2F5IO
Molecular Weight336.00 g/mol
Exact Mass335.91
IUPAC Name2-iodo-1-(2,3,4,5,6-pentafluorophenyl)ethanone
SMILESO=C(CI)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C8H2F5IO/c9-4-3(2(15)1-14)5(10)7(12)8(13)6(4)11/h1H2
InChIKeyBUMWXNDOVJJKRQ-UHFFFAOYSA-N
XLogP3.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.00
LogP ≤ 53.00
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(2,3,4,5,6-pentafluorophenyl)propane-1,3-dione;copper
CID 159338327
1-(2,3,4,5,6-pentafluorophenyl)propan-1-one
CID 23263422
1,5-bis(2,3,4,5,6-pentafluorophenyl)pentane-1,5-dione
CID 12687568
4-bromo-1-(2,3,4,5,6-pentafluorophenyl)butan-1-one
CID 146007732
2,3,4,5,6-pentafluoro(13C)benzoic acid
CID 171380486
1-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propan-1-one
CID 21138799
3-cyclopentyl-1-(2,3,4,5,6-pentafluorophenyl)propan-1-one
CID 146007743
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
1-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)propan-1-one
CID 164772507

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-(2,3,4,5,6-pentafluorophenyl)ethanone?
The IUPAC name of 2-iodo-1-(2,3,4,5,6-pentafluorophenyl)ethanone (CID 89355584) is 2-iodo-1-(2,3,4,5,6-pentafluorophenyl)ethanone.
What is the SMILES notation for 2-iodo-1-(2,3,4,5,6-pentafluorophenyl)ethanone?
The canonical SMILES for 2-iodo-1-(2,3,4,5,6-pentafluorophenyl)ethanone is O=C(CI)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-iodo-1-(2,3,4,5,6-pentafluorophenyl)ethanone?
The InChIKey is BUMWXNDOVJJKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F5IO/c9-4-3(2(15)1-14)5(10)7(12)8(13)6(4)11/h1H2.
What are the key properties of 2-iodo-1-(2,3,4,5,6-pentafluorophenyl)ethanone?
2-iodo-1-(2,3,4,5,6-pentafluorophenyl)ethanone has a molecular weight of 336.00 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-(2,3,4,5,6-pentafluorophenyl)ethanone is sourced from PubChem (CID 89355584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).