1-iodo-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene

C14H12F9IO — CID 156763960

IUPAC1-iodo-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene
SMILESCOC(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(I)cc1
InChIInChI=1S/C14H12F9IO/c1-10(25-2,8-3-5-9(24)6-4-8)7-11(15,16)12(17,18)13(19,20)14(21,22)23/h3-6H,7H2,1-2H3
InChIKeyWQPBYEXVEGLKOM-UHFFFAOYSA-N
MW494.14 g/mol
LogP6.01
Rot. Bonds6

About 1-iodo-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene

1-iodo-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene (PubChem CID 156763960) has the molecular formula C14H12F9IO and a molecular weight of 494.14 g/mol. Its IUPAC name is 1-iodo-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene.

Molecular Properties

Compound Name1-iodo-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene
PubChem CID156763960
Molecular FormulaC14H12F9IO
Molecular Weight494.14 g/mol
Exact Mass493.98
IUPAC Name1-iodo-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene
SMILESCOC(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(I)cc1
InChIInChI=1S/C14H12F9IO/c1-10(25-2,8-3-5-9(24)6-4-8)7-11(15,16)12(17,18)13(19,20)14(21,22)23/h3-6H,7H2,1-2H3
InChIKeyWQPBYEXVEGLKOM-UHFFFAOYSA-N
XLogP6.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.14
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2-Phenyl-2-(propan-2-yl)oxirane
CID 14491513
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Frequently Asked Questions

What is the IUPAC name of 1-iodo-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene?
The IUPAC name of 1-iodo-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene (CID 156763960) is 1-iodo-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene.
What is the SMILES notation for 1-iodo-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene?
The canonical SMILES for 1-iodo-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene is COC(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(I)cc1.
What is the InChIKey of 1-iodo-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene?
The InChIKey is WQPBYEXVEGLKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F9IO/c1-10(25-2,8-3-5-9(24)6-4-8)7-11(15,16)12(17,18)13(19,20)14(21,22)23/h3-6H,7H2,1-2H3.
What are the key properties of 1-iodo-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene?
1-iodo-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene has a molecular weight of 494.14 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene is sourced from PubChem (CID 156763960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).