ethyl 6-chloro-4,4,6,6-tetrafluoro-2-iodo-5-oxohexanoate

C8H8ClF4IO3 — CID 11069190

IUPACethyl 6-chloro-4,4,6,6-tetrafluoro-2-iodo-5-oxohexanoate
SMILESCCOC(=O)C(I)CC(F)(F)C(=O)C(F)(F)Cl
InChIInChI=1S/C8H8ClF4IO3/c1-2-17-5(15)4(14)3-7(10,11)6(16)8(9,12)13/h4H,2-3H2,1H3
InChIKeyGRLWNKMXLWUMNB-UHFFFAOYSA-N
MW390.50 g/mol
LogP2.78
Rot. Bonds6

About ethyl 6-chloro-4,4,6,6-tetrafluoro-2-iodo-5-oxohexanoate

ethyl 6-chloro-4,4,6,6-tetrafluoro-2-iodo-5-oxohexanoate (PubChem CID 11069190) has the molecular formula C8H8ClF4IO3 and a molecular weight of 390.50 g/mol. Its IUPAC name is ethyl 6-chloro-4,4,6,6-tetrafluoro-2-iodo-5-oxohexanoate.

Molecular Properties

Compound Nameethyl 6-chloro-4,4,6,6-tetrafluoro-2-iodo-5-oxohexanoate
PubChem CID11069190
Molecular FormulaC8H8ClF4IO3
Molecular Weight390.50 g/mol
Exact Mass389.91
IUPAC Nameethyl 6-chloro-4,4,6,6-tetrafluoro-2-iodo-5-oxohexanoate
SMILESCCOC(=O)C(I)CC(F)(F)C(=O)C(F)(F)Cl
InChIInChI=1S/C8H8ClF4IO3/c1-2-17-5(15)4(14)3-7(10,11)6(16)8(9,12)13/h4H,2-3H2,1H3
InChIKeyGRLWNKMXLWUMNB-UHFFFAOYSA-N
XLogP2.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4,4-difluoro-2-iodo-5-oxoundecanoate
CID 10894429
1-O-ethyl 5-O-methyl 2,2-difluoro-4-iodopentanedioate
CID 153324086
ethyl (2R)-2-amino-5,5,5-trifluoropentanoate
CID 95378431
ethyl (2S)-2-amino-5,5,5-trifluoropentanoate;hydrochloride
CID 154727174
ethyl 4,4,4-trifluoro-2-hydroxybutanoate
CID 19805842
ethyl 7-chloro-4,4,5,5,6,6,7,7-octafluoro-3-methylheptanoate
CID 15751750
methyl 4,5,5,6,6,6-hexafluoro-2-iodo-4-(trifluoromethyl)hexanoate
CID 153324206
ethyl 2-bromo-4,4,4-trichlorobutanoate
CID 573135
ethyl (2S)-2-amino-4-fluoro-4-methylpentanoate;hydrochloride
CID 71743234
ethyl 2-amino-4-(3,3,3-trifluoropropylsulfanyl)butanoate
CID 64553138
ethyl 2-fluoro-3-hydroxy-3-methylhexanoate
CID 79366281
1-O-ethyl 3-O-(2,2,2-trichloroethyl) 2-fluoropropanedioate
CID 10564796

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4,4,6,6-tetrafluoro-2-iodo-5-oxohexanoate?
The IUPAC name of ethyl 6-chloro-4,4,6,6-tetrafluoro-2-iodo-5-oxohexanoate (CID 11069190) is ethyl 6-chloro-4,4,6,6-tetrafluoro-2-iodo-5-oxohexanoate.
What is the SMILES notation for ethyl 6-chloro-4,4,6,6-tetrafluoro-2-iodo-5-oxohexanoate?
The canonical SMILES for ethyl 6-chloro-4,4,6,6-tetrafluoro-2-iodo-5-oxohexanoate is CCOC(=O)C(I)CC(F)(F)C(=O)C(F)(F)Cl.
What is the InChIKey of ethyl 6-chloro-4,4,6,6-tetrafluoro-2-iodo-5-oxohexanoate?
The InChIKey is GRLWNKMXLWUMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF4IO3/c1-2-17-5(15)4(14)3-7(10,11)6(16)8(9,12)13/h4H,2-3H2,1H3.
What are the key properties of ethyl 6-chloro-4,4,6,6-tetrafluoro-2-iodo-5-oxohexanoate?
ethyl 6-chloro-4,4,6,6-tetrafluoro-2-iodo-5-oxohexanoate has a molecular weight of 390.50 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4,4,6,6-tetrafluoro-2-iodo-5-oxohexanoate is sourced from PubChem (CID 11069190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).