1-[1-bromo-2-(3,3-dimethylbutoxy)propan-2-yl]-2-fluorobenzene

C15H22BrFO — CID 114774513

IUPAC1-[1-bromo-2-(3,3-dimethylbutoxy)propan-2-yl]-2-fluorobenzene
SMILESCC(C)(C)CCOC(C)(CBr)c1ccccc1F
InChIInChI=1S/C15H22BrFO/c1-14(2,3)9-10-18-15(4,11-16)12-7-5-6-8-13(12)17/h5-8H,9-11H2,1-4H3
InChIKeyVEXUEZCIKRRFMO-UHFFFAOYSA-N
MW317.24 g/mol
LogP4.89
Rot. Bonds5

About 1-[1-bromo-2-(3,3-dimethylbutoxy)propan-2-yl]-2-fluorobenzene

1-[1-bromo-2-(3,3-dimethylbutoxy)propan-2-yl]-2-fluorobenzene (PubChem CID 114774513) has the molecular formula C15H22BrFO and a molecular weight of 317.24 g/mol. Its IUPAC name is 1-[1-bromo-2-(3,3-dimethylbutoxy)propan-2-yl]-2-fluorobenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(3,3-dimethylbutoxy)propan-2-yl]-2-fluorobenzene
PubChem CID114774513
Molecular FormulaC15H22BrFO
Molecular Weight317.24 g/mol
Exact Mass316.08
IUPAC Name1-[1-bromo-2-(3,3-dimethylbutoxy)propan-2-yl]-2-fluorobenzene
SMILESCC(C)(C)CCOC(C)(CBr)c1ccccc1F
InChIInChI=1S/C15H22BrFO/c1-14(2,3)9-10-18-15(4,11-16)12-7-5-6-8-13(12)17/h5-8H,9-11H2,1-4H3
InChIKeyVEXUEZCIKRRFMO-UHFFFAOYSA-N
XLogP4.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(3,3-dimethylbutoxy)propan-2-yl]-2-fluorobenzene?
The IUPAC name of 1-[1-bromo-2-(3,3-dimethylbutoxy)propan-2-yl]-2-fluorobenzene (CID 114774513) is 1-[1-bromo-2-(3,3-dimethylbutoxy)propan-2-yl]-2-fluorobenzene.
What is the SMILES notation for 1-[1-bromo-2-(3,3-dimethylbutoxy)propan-2-yl]-2-fluorobenzene?
The canonical SMILES for 1-[1-bromo-2-(3,3-dimethylbutoxy)propan-2-yl]-2-fluorobenzene is CC(C)(C)CCOC(C)(CBr)c1ccccc1F.
What is the InChIKey of 1-[1-bromo-2-(3,3-dimethylbutoxy)propan-2-yl]-2-fluorobenzene?
The InChIKey is VEXUEZCIKRRFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrFO/c1-14(2,3)9-10-18-15(4,11-16)12-7-5-6-8-13(12)17/h5-8H,9-11H2,1-4H3.
What are the key properties of 1-[1-bromo-2-(3,3-dimethylbutoxy)propan-2-yl]-2-fluorobenzene?
1-[1-bromo-2-(3,3-dimethylbutoxy)propan-2-yl]-2-fluorobenzene has a molecular weight of 317.24 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(3,3-dimethylbutoxy)propan-2-yl]-2-fluorobenzene is sourced from PubChem (CID 114774513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).