ethyl 4,5,5,6,6,7,7,7-octafluoro-2-iodo-2-methyl-3-(trifluoromethyl)heptanoate

C11H10F11IO2 — CID 153324195

IUPACethyl 4,5,5,6,6,7,7,7-octafluoro-2-iodo-2-methyl-3-(trifluoromethyl)heptanoate
SMILESCCOC(=O)C(C)(I)C(C(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H10F11IO2/c1-3-25-6(24)7(2,23)4(9(15,16)17)5(12)8(13,14)10(18,19)11(20,21)22/h4-5H,3H2,1-2H3
InChIKeyCMRHQGSGVQPDPT-UHFFFAOYSA-N
MW510.08 g/mol
LogP5.09
Rot. Bonds6

About ethyl 4,5,5,6,6,7,7,7-octafluoro-2-iodo-2-methyl-3-(trifluoromethyl)heptanoate

ethyl 4,5,5,6,6,7,7,7-octafluoro-2-iodo-2-methyl-3-(trifluoromethyl)heptanoate (PubChem CID 153324195) has the molecular formula C11H10F11IO2 and a molecular weight of 510.08 g/mol. Its IUPAC name is ethyl 4,5,5,6,6,7,7,7-octafluoro-2-iodo-2-methyl-3-(trifluoromethyl)heptanoate.

Molecular Properties

Compound Nameethyl 4,5,5,6,6,7,7,7-octafluoro-2-iodo-2-methyl-3-(trifluoromethyl)heptanoate
PubChem CID153324195
Molecular FormulaC11H10F11IO2
Molecular Weight510.08 g/mol
Exact Mass509.95
IUPAC Nameethyl 4,5,5,6,6,7,7,7-octafluoro-2-iodo-2-methyl-3-(trifluoromethyl)heptanoate
SMILESCCOC(=O)C(C)(I)C(C(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H10F11IO2/c1-3-25-6(24)7(2,23)4(9(15,16)17)5(12)8(13,14)10(18,19)11(20,21)22/h4-5H,3H2,1-2H3
InChIKeyCMRHQGSGVQPDPT-UHFFFAOYSA-N
XLogP5.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.08
LogP ≤ 55.09
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5,5,6,6,7,7,7-octafluoro-2-iodo-2-methyl-3-(trifluoromethyl)heptanoate?
The IUPAC name of ethyl 4,5,5,6,6,7,7,7-octafluoro-2-iodo-2-methyl-3-(trifluoromethyl)heptanoate (CID 153324195) is ethyl 4,5,5,6,6,7,7,7-octafluoro-2-iodo-2-methyl-3-(trifluoromethyl)heptanoate.
What is the SMILES notation for ethyl 4,5,5,6,6,7,7,7-octafluoro-2-iodo-2-methyl-3-(trifluoromethyl)heptanoate?
The canonical SMILES for ethyl 4,5,5,6,6,7,7,7-octafluoro-2-iodo-2-methyl-3-(trifluoromethyl)heptanoate is CCOC(=O)C(C)(I)C(C(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl 4,5,5,6,6,7,7,7-octafluoro-2-iodo-2-methyl-3-(trifluoromethyl)heptanoate?
The InChIKey is CMRHQGSGVQPDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F11IO2/c1-3-25-6(24)7(2,23)4(9(15,16)17)5(12)8(13,14)10(18,19)11(20,21)22/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 4,5,5,6,6,7,7,7-octafluoro-2-iodo-2-methyl-3-(trifluoromethyl)heptanoate?
ethyl 4,5,5,6,6,7,7,7-octafluoro-2-iodo-2-methyl-3-(trifluoromethyl)heptanoate has a molecular weight of 510.08 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5,5,6,6,7,7,7-octafluoro-2-iodo-2-methyl-3-(trifluoromethyl)heptanoate is sourced from PubChem (CID 153324195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).