7-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctadecane

C20H28F13I — CID 151414921

IUPAC7-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctadecane
SMILESCCCCCCCCCCC(I)C(CC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H28F13I/c1-3-5-6-7-8-9-10-11-12-14(34)13(4-2)15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h13-14H,3-12H2,1-2H3
InChIKeyOZHPMOBKQLMAQT-UHFFFAOYSA-N
MW642.32 g/mol
LogP10.09
Rot. Bonds16

About 7-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctadecane

7-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctadecane (PubChem CID 151414921) has the molecular formula C20H28F13I and a molecular weight of 642.32 g/mol. Its IUPAC name is 7-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctadecane.

Molecular Properties

Compound Name7-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctadecane
PubChem CID151414921
Molecular FormulaC20H28F13I
Molecular Weight642.32 g/mol
Exact Mass642.10
IUPAC Name7-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctadecane
SMILESCCCCCCCCCCC(I)C(CC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H28F13I/c1-3-5-6-7-8-9-10-11-12-14(34)13(4-2)15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h13-14H,3-12H2,1-2H3
InChIKeyOZHPMOBKQLMAQT-UHFFFAOYSA-N
XLogP10.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.32
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 7-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctadecane with MolForge

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Related Compounds

6-ethyl-1,1,1,2,2,3,3,4,4,5,5-undecafluoro-7-iodotetradecane
CID 153324190
3-ethyl-1,1,1,2,2-pentafluoro-4-iododecane
CID 151146278
1,1,1,2,2,3,3,4,4,5,5-undecafluoro-7-iodo-6-methylhexadecane
CID 153324126
1,1,1,2,2,3,3,4-octafluoro-6-iodo-5-methyl-4-(trifluoromethyl)pentadecane
CID 153324172
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoropentadecan-7-ol
CID 149252552
1,1,1,2,2,3,3,4,4,5,5-undecafluoro-6-methylundecane
CID 177342292
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-iodooctacosane
CID 138396315
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-9-iodopentadecane
CID 13299952
1,1,1,2,2,3-hexafluoro-5-iodo-4-methyl-3-(trifluoromethyl)pentadecane
CID 150274248
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-12-iodotriacontane
CID 138396319
trichloro(1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-pentacosafluorononacosan-13-yl)silane
CID 175360578
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-iodo-9-methyldodecane
CID 153324145

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctadecane?
The IUPAC name of 7-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctadecane (CID 151414921) is 7-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctadecane.
What is the SMILES notation for 7-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctadecane?
The canonical SMILES for 7-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctadecane is CCCCCCCCCCC(I)C(CC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 7-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctadecane?
The InChIKey is OZHPMOBKQLMAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F13I/c1-3-5-6-7-8-9-10-11-12-14(34)13(4-2)15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h13-14H,3-12H2,1-2H3.
What are the key properties of 7-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctadecane?
7-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctadecane has a molecular weight of 642.32 g/mol, XLogP of 10.09, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctadecane is sourced from PubChem (CID 151414921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).