4-bromo-1-(2-ethoxy-1,1-difluoropropyl)-2-fluorobenzene

C11H12BrF3O — CID 176922312

IUPAC4-bromo-1-(2-ethoxy-1,1-difluoropropyl)-2-fluorobenzene
SMILESCCOC(C)C(F)(F)c1ccc(Br)cc1F
InChIInChI=1S/C11H12BrF3O/c1-3-16-7(2)11(14,15)9-5-4-8(12)6-10(9)13/h4-7H,3H2,1-2H3
InChIKeyNEXBWPUEIFRQOQ-UHFFFAOYSA-N
MW297.11 g/mol
LogP4.11
Rot. Bonds4

About 4-bromo-1-(2-ethoxy-1,1-difluoropropyl)-2-fluorobenzene

4-bromo-1-(2-ethoxy-1,1-difluoropropyl)-2-fluorobenzene (PubChem CID 176922312) has the molecular formula C11H12BrF3O and a molecular weight of 297.11 g/mol. Its IUPAC name is 4-bromo-1-(2-ethoxy-1,1-difluoropropyl)-2-fluorobenzene.

Molecular Properties

Compound Name4-bromo-1-(2-ethoxy-1,1-difluoropropyl)-2-fluorobenzene
PubChem CID176922312
Molecular FormulaC11H12BrF3O
Molecular Weight297.11 g/mol
Exact Mass296.00
IUPAC Name4-bromo-1-(2-ethoxy-1,1-difluoropropyl)-2-fluorobenzene
SMILESCCOC(C)C(F)(F)c1ccc(Br)cc1F
InChIInChI=1S/C11H12BrF3O/c1-3-16-7(2)11(14,15)9-5-4-8(12)6-10(9)13/h4-7H,3H2,1-2H3
InChIKeyNEXBWPUEIFRQOQ-UHFFFAOYSA-N
XLogP4.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.11
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2-ethoxy-1,1-difluoropropyl)-2-fluorobenzene?
The IUPAC name of 4-bromo-1-(2-ethoxy-1,1-difluoropropyl)-2-fluorobenzene (CID 176922312) is 4-bromo-1-(2-ethoxy-1,1-difluoropropyl)-2-fluorobenzene.
What is the SMILES notation for 4-bromo-1-(2-ethoxy-1,1-difluoropropyl)-2-fluorobenzene?
The canonical SMILES for 4-bromo-1-(2-ethoxy-1,1-difluoropropyl)-2-fluorobenzene is CCOC(C)C(F)(F)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-1-(2-ethoxy-1,1-difluoropropyl)-2-fluorobenzene?
The InChIKey is NEXBWPUEIFRQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3O/c1-3-16-7(2)11(14,15)9-5-4-8(12)6-10(9)13/h4-7H,3H2,1-2H3.
What are the key properties of 4-bromo-1-(2-ethoxy-1,1-difluoropropyl)-2-fluorobenzene?
4-bromo-1-(2-ethoxy-1,1-difluoropropyl)-2-fluorobenzene has a molecular weight of 297.11 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2-ethoxy-1,1-difluoropropyl)-2-fluorobenzene is sourced from PubChem (CID 176922312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).