1-(1-bromo-2-octan-2-yloxypropan-2-yl)-2-fluorobenzene

C17H26BrFO — CID 114773470

IUPAC1-(1-bromo-2-octan-2-yloxypropan-2-yl)-2-fluorobenzene
SMILESCCCCCCC(C)OC(C)(CBr)c1ccccc1F
InChIInChI=1S/C17H26BrFO/c1-4-5-6-7-10-14(2)20-17(3,13-18)15-11-8-9-12-16(15)19/h8-9,11-12,14H,4-7,10,13H2,1-3H3
InChIKeyZUHKWZRVLZOKGB-UHFFFAOYSA-N
MW345.30 g/mol
LogP5.81
Rot. Bonds9

About 1-(1-bromo-2-octan-2-yloxypropan-2-yl)-2-fluorobenzene

1-(1-bromo-2-octan-2-yloxypropan-2-yl)-2-fluorobenzene (PubChem CID 114773470) has the molecular formula C17H26BrFO and a molecular weight of 345.30 g/mol. Its IUPAC name is 1-(1-bromo-2-octan-2-yloxypropan-2-yl)-2-fluorobenzene.

Molecular Properties

Compound Name1-(1-bromo-2-octan-2-yloxypropan-2-yl)-2-fluorobenzene
PubChem CID114773470
Molecular FormulaC17H26BrFO
Molecular Weight345.30 g/mol
Exact Mass344.12
IUPAC Name1-(1-bromo-2-octan-2-yloxypropan-2-yl)-2-fluorobenzene
SMILESCCCCCCC(C)OC(C)(CBr)c1ccccc1F
InChIInChI=1S/C17H26BrFO/c1-4-5-6-7-10-14(2)20-17(3,13-18)15-11-8-9-12-16(15)19/h8-9,11-12,14H,4-7,10,13H2,1-3H3
InChIKeyZUHKWZRVLZOKGB-UHFFFAOYSA-N
XLogP5.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.30
LogP ≤ 55.81
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-2-octan-2-yloxypropan-2-yl)-2-fluorobenzene?
The IUPAC name of 1-(1-bromo-2-octan-2-yloxypropan-2-yl)-2-fluorobenzene (CID 114773470) is 1-(1-bromo-2-octan-2-yloxypropan-2-yl)-2-fluorobenzene.
What is the SMILES notation for 1-(1-bromo-2-octan-2-yloxypropan-2-yl)-2-fluorobenzene?
The canonical SMILES for 1-(1-bromo-2-octan-2-yloxypropan-2-yl)-2-fluorobenzene is CCCCCCC(C)OC(C)(CBr)c1ccccc1F.
What is the InChIKey of 1-(1-bromo-2-octan-2-yloxypropan-2-yl)-2-fluorobenzene?
The InChIKey is ZUHKWZRVLZOKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrFO/c1-4-5-6-7-10-14(2)20-17(3,13-18)15-11-8-9-12-16(15)19/h8-9,11-12,14H,4-7,10,13H2,1-3H3.
What are the key properties of 1-(1-bromo-2-octan-2-yloxypropan-2-yl)-2-fluorobenzene?
1-(1-bromo-2-octan-2-yloxypropan-2-yl)-2-fluorobenzene has a molecular weight of 345.30 g/mol, XLogP of 5.81, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-2-octan-2-yloxypropan-2-yl)-2-fluorobenzene is sourced from PubChem (CID 114773470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).