3-ethyl-1,1,1,2,2-pentafluoro-4-iododecane

C12H20F5I — CID 151146278

IUPAC3-ethyl-1,1,1,2,2-pentafluoro-4-iododecane
SMILESCCCCCCC(I)C(CC)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H20F5I/c1-3-5-6-7-8-10(18)9(4-2)11(13,14)12(15,16)17/h9-10H,3-8H2,1-2H3
InChIKeyMXGPWBZXSAJXMR-UHFFFAOYSA-N
MW386.19 g/mol
LogP5.98
Rot. Bonds8

About 3-ethyl-1,1,1,2,2-pentafluoro-4-iododecane

3-ethyl-1,1,1,2,2-pentafluoro-4-iododecane (PubChem CID 151146278) has the molecular formula C12H20F5I and a molecular weight of 386.19 g/mol. Its IUPAC name is 3-ethyl-1,1,1,2,2-pentafluoro-4-iododecane.

Molecular Properties

Compound Name3-ethyl-1,1,1,2,2-pentafluoro-4-iododecane
PubChem CID151146278
Molecular FormulaC12H20F5I
Molecular Weight386.19 g/mol
Exact Mass386.05
IUPAC Name3-ethyl-1,1,1,2,2-pentafluoro-4-iododecane
SMILESCCCCCCC(I)C(CC)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H20F5I/c1-3-5-6-7-8-10(18)9(4-2)11(13,14)12(15,16)17/h9-10H,3-8H2,1-2H3
InChIKeyMXGPWBZXSAJXMR-UHFFFAOYSA-N
XLogP5.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.19
LogP ≤ 55.98
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'}

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Related Compounds

7-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctadecane
CID 151414921
6-ethyl-1,1,1,2,2,3,3,4,4,5,5-undecafluoro-7-iodotetradecane
CID 153324190
methyl 3-ethyl-2,2-difluoro-4-iodononanoate
CID 153324359
1,1,1,2,2,3,3,4,4,5,5-undecafluoro-7-iodo-6-methylhexadecane
CID 153324126
ethyl 3-ethyl-2,2-difluoro-4-iodononanoate
CID 153324128
1,1,1,2,2,3,3,4-octafluoro-6-iodo-5-methyl-4-(trifluoromethyl)pentadecane
CID 153324172
1,1,1,2,2,3-hexafluoro-5-iodo-4-methyl-3-(trifluoromethyl)pentadecane
CID 150274248
1,1,1-trifluoro-2-(trifluoromethyl)undecane
CID 150236240
2,3-diiododecane
CID 14475432
1,1,1-trifluoro-2-(trifluoromethyl)octane
CID 87708107
1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)decane
CID 14417679
3-iodotetradecane
CID 122583608

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,1,1,2,2-pentafluoro-4-iododecane?
The IUPAC name of 3-ethyl-1,1,1,2,2-pentafluoro-4-iododecane (CID 151146278) is 3-ethyl-1,1,1,2,2-pentafluoro-4-iododecane.
What is the SMILES notation for 3-ethyl-1,1,1,2,2-pentafluoro-4-iododecane?
The canonical SMILES for 3-ethyl-1,1,1,2,2-pentafluoro-4-iododecane is CCCCCCC(I)C(CC)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-ethyl-1,1,1,2,2-pentafluoro-4-iododecane?
The InChIKey is MXGPWBZXSAJXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F5I/c1-3-5-6-7-8-10(18)9(4-2)11(13,14)12(15,16)17/h9-10H,3-8H2,1-2H3.
What are the key properties of 3-ethyl-1,1,1,2,2-pentafluoro-4-iododecane?
3-ethyl-1,1,1,2,2-pentafluoro-4-iododecane has a molecular weight of 386.19 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,1,1,2,2-pentafluoro-4-iododecane is sourced from PubChem (CID 151146278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).