methyl 4,5,5,6,6,6-hexafluoro-2-iodo-4-(trifluoromethyl)hexanoate

C8H6F9IO2 — CID 153324206

IUPACmethyl 4,5,5,6,6,6-hexafluoro-2-iodo-4-(trifluoromethyl)hexanoate
SMILESCOC(=O)C(I)CC(F)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H6F9IO2/c1-20-4(19)3(18)2-5(9,7(12,13)14)6(10,11)8(15,16)17/h3H,2H2,1H3
InChIKeyCLJOQURTEVMBFJ-UHFFFAOYSA-N
MW432.02 g/mol
LogP3.82
Rot. Bonds4

About methyl 4,5,5,6,6,6-hexafluoro-2-iodo-4-(trifluoromethyl)hexanoate

methyl 4,5,5,6,6,6-hexafluoro-2-iodo-4-(trifluoromethyl)hexanoate (PubChem CID 153324206) has the molecular formula C8H6F9IO2 and a molecular weight of 432.02 g/mol. Its IUPAC name is methyl 4,5,5,6,6,6-hexafluoro-2-iodo-4-(trifluoromethyl)hexanoate.

Molecular Properties

Compound Namemethyl 4,5,5,6,6,6-hexafluoro-2-iodo-4-(trifluoromethyl)hexanoate
PubChem CID153324206
Molecular FormulaC8H6F9IO2
Molecular Weight432.02 g/mol
Exact Mass431.93
IUPAC Namemethyl 4,5,5,6,6,6-hexafluoro-2-iodo-4-(trifluoromethyl)hexanoate
SMILESCOC(=O)C(I)CC(F)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H6F9IO2/c1-20-4(19)3(18)2-5(9,7(12,13)14)6(10,11)8(15,16)17/h3H,2H2,1H3
InChIKeyCLJOQURTEVMBFJ-UHFFFAOYSA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.02
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 4,5,5,6,6,6-hexafluoro-2-iodo-4-(trifluoromethyl)hexanoate with MolForge

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Related Compounds

1-O-ethyl 5-O-methyl 2,2-difluoro-4-iodopentanedioate
CID 153324086
methyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylheptanoate
CID 155658022
methyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methyldecanoate
CID 155658119
ethyl 4,5,5,6,6,7,7,7-octafluoro-2-methyl-4-(trifluoromethyl)heptanoate
CID 155658052
ethyl 4,5,5,6,6,7,7,7-octafluoro-2-hydroxy-4-(trifluoromethyl)heptanoate
CID 155658146
methyl 4,4-difluoro-2-iodo-5-oxo-5-phenylpentanoate
CID 10666693
4,5,5,6,6,6-hexafluoro-2-hydroxy-N,N-dimethyl-4-(trifluoromethyl)hexanamide
CID 162347936
ethyl 3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentanoate
CID 170871929
methyl 2,4,4-triiodobutanoate
CID 13086506
methyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride
CID 44717559
methyl 2-amino-6,6,6-trifluoro-5-hydroxyhexanoate
CID 90115107
methyl 4,4,4-trifluoro-2-(trifluoromethyl)butanoate
CID 23236316

Frequently Asked Questions

What is the IUPAC name of methyl 4,5,5,6,6,6-hexafluoro-2-iodo-4-(trifluoromethyl)hexanoate?
The IUPAC name of methyl 4,5,5,6,6,6-hexafluoro-2-iodo-4-(trifluoromethyl)hexanoate (CID 153324206) is methyl 4,5,5,6,6,6-hexafluoro-2-iodo-4-(trifluoromethyl)hexanoate.
What is the SMILES notation for methyl 4,5,5,6,6,6-hexafluoro-2-iodo-4-(trifluoromethyl)hexanoate?
The canonical SMILES for methyl 4,5,5,6,6,6-hexafluoro-2-iodo-4-(trifluoromethyl)hexanoate is COC(=O)C(I)CC(F)(C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 4,5,5,6,6,6-hexafluoro-2-iodo-4-(trifluoromethyl)hexanoate?
The InChIKey is CLJOQURTEVMBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F9IO2/c1-20-4(19)3(18)2-5(9,7(12,13)14)6(10,11)8(15,16)17/h3H,2H2,1H3.
What are the key properties of methyl 4,5,5,6,6,6-hexafluoro-2-iodo-4-(trifluoromethyl)hexanoate?
methyl 4,5,5,6,6,6-hexafluoro-2-iodo-4-(trifluoromethyl)hexanoate has a molecular weight of 432.02 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5,5,6,6,6-hexafluoro-2-iodo-4-(trifluoromethyl)hexanoate is sourced from PubChem (CID 153324206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).