ethyl 2,5,5,6,6,7,7,8,8,8-decafluoro-4-iodo-2-(trifluoromethyl)octanoate

C11H8F13IO2 — CID 19082566

IUPACethyl 2,5,5,6,6,7,7,8,8,8-decafluoro-4-iodo-2-(trifluoromethyl)octanoate
SMILESCCOC(=O)C(F)(CC(I)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H8F13IO2/c1-2-27-5(26)6(12,10(19,20)21)3-4(25)7(13,14)8(15,16)9(17,18)11(22,23)24/h4H,2-3H2,1H3
InChIKeySLYSVCWUEWMILC-UHFFFAOYSA-N
MW546.06 g/mol
LogP5.48
Rot. Bonds7

About ethyl 2,5,5,6,6,7,7,8,8,8-decafluoro-4-iodo-2-(trifluoromethyl)octanoate

ethyl 2,5,5,6,6,7,7,8,8,8-decafluoro-4-iodo-2-(trifluoromethyl)octanoate (PubChem CID 19082566) has the molecular formula C11H8F13IO2 and a molecular weight of 546.06 g/mol. Its IUPAC name is ethyl 2,5,5,6,6,7,7,8,8,8-decafluoro-4-iodo-2-(trifluoromethyl)octanoate.

Molecular Properties

Compound Nameethyl 2,5,5,6,6,7,7,8,8,8-decafluoro-4-iodo-2-(trifluoromethyl)octanoate
PubChem CID19082566
Molecular FormulaC11H8F13IO2
Molecular Weight546.06 g/mol
Exact Mass545.94
IUPAC Nameethyl 2,5,5,6,6,7,7,8,8,8-decafluoro-4-iodo-2-(trifluoromethyl)octanoate
SMILESCCOC(=O)C(F)(CC(I)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H8F13IO2/c1-2-27-5(26)6(12,10(19,20)21)3-4(25)7(13,14)8(15,16)9(17,18)11(22,23)24/h4H,2-3H2,1H3
InChIKeySLYSVCWUEWMILC-UHFFFAOYSA-N
XLogP5.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.06
LogP ≤ 55.48
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'}

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Related Compounds

ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
CID 526468
ethyl 2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-2-(trifluoromethyl)heptanoate
CID 174510530
ethyl (2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoate
CID 15858333
ethyl (2S)-2-amino-3-methyl-2-(trifluoromethyl)butanoate
CID 10846253
ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodo-2-methylheptanoate
CID 153324107
diethyl 2-fluoro-2-propan-2-ylpropanedioate
CID 88536481
1,1,1,2,2,3,3,4,4,5,5,6,6,9,9,10,10,11,11,12,12,13,13,14,14,14-hexacosafluoro-7-iodotetradecane
CID 138396298
ethyl 4,5,5,6,6,7,7,7-octafluoro-2-iodo-2-methyl-3-(trifluoromethyl)heptanoate
CID 153324195
2-ethoxycarbonyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoic acid
CID 88657742
1-O-ethyl 5-O-methyl 2,2-difluoro-4-iodopentanedioate
CID 153324086
diethyl 2-[bromo(difluoro)methyl]-2-propan-2-ylpropanedioate
CID 23236210
ethyl 4,5,5,6,6,7,7,7-octafluoro-2-methyl-4-(trifluoromethyl)heptanoate
CID 155658052

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5,5,6,6,7,7,8,8,8-decafluoro-4-iodo-2-(trifluoromethyl)octanoate?
The IUPAC name of ethyl 2,5,5,6,6,7,7,8,8,8-decafluoro-4-iodo-2-(trifluoromethyl)octanoate (CID 19082566) is ethyl 2,5,5,6,6,7,7,8,8,8-decafluoro-4-iodo-2-(trifluoromethyl)octanoate.
What is the SMILES notation for ethyl 2,5,5,6,6,7,7,8,8,8-decafluoro-4-iodo-2-(trifluoromethyl)octanoate?
The canonical SMILES for ethyl 2,5,5,6,6,7,7,8,8,8-decafluoro-4-iodo-2-(trifluoromethyl)octanoate is CCOC(=O)C(F)(CC(I)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl 2,5,5,6,6,7,7,8,8,8-decafluoro-4-iodo-2-(trifluoromethyl)octanoate?
The InChIKey is SLYSVCWUEWMILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F13IO2/c1-2-27-5(26)6(12,10(19,20)21)3-4(25)7(13,14)8(15,16)9(17,18)11(22,23)24/h4H,2-3H2,1H3.
What are the key properties of ethyl 2,5,5,6,6,7,7,8,8,8-decafluoro-4-iodo-2-(trifluoromethyl)octanoate?
ethyl 2,5,5,6,6,7,7,8,8,8-decafluoro-4-iodo-2-(trifluoromethyl)octanoate has a molecular weight of 546.06 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5,5,6,6,7,7,8,8,8-decafluoro-4-iodo-2-(trifluoromethyl)octanoate is sourced from PubChem (CID 19082566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).