1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,10-diiodo-12-methyltetradecane

C15H14F16I2 — CID 89419170

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,10-diiodo-12-methyltetradecane
SMILESCCC(C)CC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I
InChIInChI=1S/C15H14F16I2/c1-3-6(2)4-7(32)5-8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)33/h6-7H,3-5H2,1-2H3
InChIKeyBLMJKNOEPGEEBW-UHFFFAOYSA-N
MW752.05 g/mol
LogP9.09
Rot. Bonds12

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,10-diiodo-12-methyltetradecane

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,10-diiodo-12-methyltetradecane (PubChem CID 89419170) has the molecular formula C15H14F16I2 and a molecular weight of 752.05 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,10-diiodo-12-methyltetradecane.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,10-diiodo-12-methyltetradecane
PubChem CID89419170
Molecular FormulaC15H14F16I2
Molecular Weight752.05 g/mol
Exact Mass751.89
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,10-diiodo-12-methyltetradecane
SMILESCCC(C)CC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I
InChIInChI=1S/C15H14F16I2/c1-3-6(2)4-7(32)5-8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)33/h6-7H,3-5H2,1-2H3
InChIKeyBLMJKNOEPGEEBW-UHFFFAOYSA-N
XLogP9.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.05
LogP ≤ 59.09
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

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CID 138396324
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-12-iodohexadecane
CID 138396291
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1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-9-iodopentadecane
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CID 138396315
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
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-tetratriacontafluoro-10,15-diiodotetracosane
CID 138396333
(2S)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecan-1-ol
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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,10-diiodo-12-methyltetradecane?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,10-diiodo-12-methyltetradecane (CID 89419170) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,10-diiodo-12-methyltetradecane.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,10-diiodo-12-methyltetradecane?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,10-diiodo-12-methyltetradecane is CCC(C)CC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,10-diiodo-12-methyltetradecane?
The InChIKey is BLMJKNOEPGEEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F16I2/c1-3-6(2)4-7(32)5-8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)33/h6-7H,3-5H2,1-2H3.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,10-diiodo-12-methyltetradecane?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,10-diiodo-12-methyltetradecane has a molecular weight of 752.05 g/mol, XLogP of 9.09, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,10-diiodo-12-methyltetradecane is sourced from PubChem (CID 89419170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).