1,1,1,2,2,3,3-heptafluoro-6-iodo-4,4-bis(trifluoromethyl)decane

C12H12F13I — CID 14270442

IUPAC1,1,1,2,2,3,3-heptafluoro-6-iodo-4,4-bis(trifluoromethyl)decane
SMILESCCCCC(I)CC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H12F13I/c1-2-3-4-6(26)5-7(10(17,18)19,11(20,21)22)8(13,14)9(15,16)12(23,24)25/h6H,2-5H2,1H3
InChIKeyHVZLGRLQYFSTSP-UHFFFAOYSA-N
MW530.11 g/mol
LogP7.31
Rot. Bonds7

About 1,1,1,2,2,3,3-heptafluoro-6-iodo-4,4-bis(trifluoromethyl)decane

1,1,1,2,2,3,3-heptafluoro-6-iodo-4,4-bis(trifluoromethyl)decane (PubChem CID 14270442) has the molecular formula C12H12F13I and a molecular weight of 530.11 g/mol. Its IUPAC name is 1,1,1,2,2,3,3-heptafluoro-6-iodo-4,4-bis(trifluoromethyl)decane.

Molecular Properties

Compound Name1,1,1,2,2,3,3-heptafluoro-6-iodo-4,4-bis(trifluoromethyl)decane
PubChem CID14270442
Molecular FormulaC12H12F13I
Molecular Weight530.11 g/mol
Exact Mass529.98
IUPAC Name1,1,1,2,2,3,3-heptafluoro-6-iodo-4,4-bis(trifluoromethyl)decane
SMILESCCCCC(I)CC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H12F13I/c1-2-3-4-6(26)5-7(10(17,18)19,11(20,21)22)8(13,14)9(15,16)12(23,24)25/h6H,2-5H2,1H3
InChIKeyHVZLGRLQYFSTSP-UHFFFAOYSA-N
XLogP7.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.11
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

1,1,1,2-Tetrafluoro-4-iodo-2-(trifluoromethyl)octane
CID 44717276
1,1,1,2-Tetrafluoro-4-iodo-2-(trifluoromethyl)nonane
CID 53413232
1,1,1,2,2,3,3,4,4-Nonafluoro-6-iodo-7,7-dimethyloctane
CID 138396281
5-Ethyl-1,1,1,2,2,3,3-heptafluoro-5-iodononane
CID 13680166
1,1,1,2-Tetrafluoro-4-iodo-2-(trifluoromethyl)decane
CID 14417679
5-Ethyl-6-iodo-1,1,1,2,2,3,3,4,4-nonafluorooctane
CID 132501147
1,1,1,2,2,3,3,7,8,8,8-Undecafluoro-5-iodo-4,4,7-tris(trifluoromethyl)octane
CID 134937084
5-Iodo-1,1,1,2,2,3-hexafluoro-3-(trifluoromethyl)nonane
CID 2775062
1,10-Diiodo-3-(trifluoromethyl)-3,4,4,5,5,6,6,7,7,8,8-undecafluorodecane
CID 10349398
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10-Pentadecafluoro-1,12-diiodo-10-(trifluoromethyl)dodecane
CID 10372957
6-Ethyl-1,1,1,2,2,3,3,4,4-nonafluoro-6-iododecane
CID 13680168
1,1,1,2,2,3,3-Heptafluoro-4,4-bis(trifluoromethyl)octane
CID 13813717

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3-heptafluoro-6-iodo-4,4-bis(trifluoromethyl)decane?
The IUPAC name of 1,1,1,2,2,3,3-heptafluoro-6-iodo-4,4-bis(trifluoromethyl)decane (CID 14270442) is 1,1,1,2,2,3,3-heptafluoro-6-iodo-4,4-bis(trifluoromethyl)decane.
What is the SMILES notation for 1,1,1,2,2,3,3-heptafluoro-6-iodo-4,4-bis(trifluoromethyl)decane?
The canonical SMILES for 1,1,1,2,2,3,3-heptafluoro-6-iodo-4,4-bis(trifluoromethyl)decane is CCCCC(I)CC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3-heptafluoro-6-iodo-4,4-bis(trifluoromethyl)decane?
The InChIKey is HVZLGRLQYFSTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F13I/c1-2-3-4-6(26)5-7(10(17,18)19,11(20,21)22)8(13,14)9(15,16)12(23,24)25/h6H,2-5H2,1H3.
What are the key properties of 1,1,1,2,2,3,3-heptafluoro-6-iodo-4,4-bis(trifluoromethyl)decane?
1,1,1,2,2,3,3-heptafluoro-6-iodo-4,4-bis(trifluoromethyl)decane has a molecular weight of 530.11 g/mol, XLogP of 7.31, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3-heptafluoro-6-iodo-4,4-bis(trifluoromethyl)decane is sourced from PubChem (CID 14270442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).