1-bromo-4-(7,7,8,8,9,9,10,10,10-nonafluoro-5-iododecoxy)benzene

C16H15BrF9IO — CID 162401992

IUPAC1-bromo-4-(7,7,8,8,9,9,10,10,10-nonafluoro-5-iododecoxy)benzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)CCCCOc1ccc(Br)cc1
InChIInChI=1S/C16H15BrF9IO/c17-10-4-6-12(7-5-10)28-8-2-1-3-11(27)9-13(18,19)14(20,21)15(22,23)16(24,25)26/h4-7,11H,1-3,8-9H2
InChIKeyUJMYUHGDHWWZQR-UHFFFAOYSA-N
MW601.09 g/mol
LogP7.66
Rot. Bonds10

About 1-bromo-4-(7,7,8,8,9,9,10,10,10-nonafluoro-5-iododecoxy)benzene

1-bromo-4-(7,7,8,8,9,9,10,10,10-nonafluoro-5-iododecoxy)benzene (PubChem CID 162401992) has the molecular formula C16H15BrF9IO and a molecular weight of 601.09 g/mol. Its IUPAC name is 1-bromo-4-(7,7,8,8,9,9,10,10,10-nonafluoro-5-iododecoxy)benzene.

Molecular Properties

Compound Name1-bromo-4-(7,7,8,8,9,9,10,10,10-nonafluoro-5-iododecoxy)benzene
PubChem CID162401992
Molecular FormulaC16H15BrF9IO
Molecular Weight601.09 g/mol
Exact Mass599.92
IUPAC Name1-bromo-4-(7,7,8,8,9,9,10,10,10-nonafluoro-5-iododecoxy)benzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)CCCCOc1ccc(Br)cc1
InChIInChI=1S/C16H15BrF9IO/c17-10-4-6-12(7-5-10)28-8-2-1-3-11(27)9-13(18,19)14(20,21)15(22,23)16(24,25)26/h4-7,11H,1-3,8-9H2
InChIKeyUJMYUHGDHWWZQR-UHFFFAOYSA-N
XLogP7.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.09
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-bromo-4-(7,7,8,8,9,9,10,10,10-nonafluoro-5-iododecoxy)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(7,7,8,8,9,9,10,10,10-nonafluoro-5-iododecoxy)benzene?
The IUPAC name of 1-bromo-4-(7,7,8,8,9,9,10,10,10-nonafluoro-5-iododecoxy)benzene (CID 162401992) is 1-bromo-4-(7,7,8,8,9,9,10,10,10-nonafluoro-5-iododecoxy)benzene.
What is the SMILES notation for 1-bromo-4-(7,7,8,8,9,9,10,10,10-nonafluoro-5-iododecoxy)benzene?
The canonical SMILES for 1-bromo-4-(7,7,8,8,9,9,10,10,10-nonafluoro-5-iododecoxy)benzene is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)CCCCOc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(7,7,8,8,9,9,10,10,10-nonafluoro-5-iododecoxy)benzene?
The InChIKey is UJMYUHGDHWWZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF9IO/c17-10-4-6-12(7-5-10)28-8-2-1-3-11(27)9-13(18,19)14(20,21)15(22,23)16(24,25)26/h4-7,11H,1-3,8-9H2.
What are the key properties of 1-bromo-4-(7,7,8,8,9,9,10,10,10-nonafluoro-5-iododecoxy)benzene?
1-bromo-4-(7,7,8,8,9,9,10,10,10-nonafluoro-5-iododecoxy)benzene has a molecular weight of 601.09 g/mol, XLogP of 7.66, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(7,7,8,8,9,9,10,10,10-nonafluoro-5-iododecoxy)benzene is sourced from PubChem (CID 162401992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).