[1-bromo-2-(2,2-difluoroethoxy)propan-2-yl]benzene

C11H13BrF2O — CID 114774767

IUPAC[1-bromo-2-(2,2-difluoroethoxy)propan-2-yl]benzene
SMILESCC(CBr)(OCC(F)F)c1ccccc1
InChIInChI=1S/C11H13BrF2O/c1-11(8-12,15-7-10(13)14)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyZPQQTKLCWXVLSZ-UHFFFAOYSA-N
MW279.12 g/mol
LogP3.58
Rot. Bonds5

About [1-bromo-2-(2,2-difluoroethoxy)propan-2-yl]benzene

[1-bromo-2-(2,2-difluoroethoxy)propan-2-yl]benzene (PubChem CID 114774767) has the molecular formula C11H13BrF2O and a molecular weight of 279.12 g/mol. Its IUPAC name is [1-bromo-2-(2,2-difluoroethoxy)propan-2-yl]benzene.

Molecular Properties

Compound Name[1-bromo-2-(2,2-difluoroethoxy)propan-2-yl]benzene
PubChem CID114774767
Molecular FormulaC11H13BrF2O
Molecular Weight279.12 g/mol
Exact Mass278.01
IUPAC Name[1-bromo-2-(2,2-difluoroethoxy)propan-2-yl]benzene
SMILESCC(CBr)(OCC(F)F)c1ccccc1
InChIInChI=1S/C11H13BrF2O/c1-11(8-12,15-7-10(13)14)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyZPQQTKLCWXVLSZ-UHFFFAOYSA-N
XLogP3.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.12
LogP ≤ 53.58
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-bromo-2-(2,2-difluoroethoxy)propan-2-yl]benzene?
The IUPAC name of [1-bromo-2-(2,2-difluoroethoxy)propan-2-yl]benzene (CID 114774767) is [1-bromo-2-(2,2-difluoroethoxy)propan-2-yl]benzene.
What is the SMILES notation for [1-bromo-2-(2,2-difluoroethoxy)propan-2-yl]benzene?
The canonical SMILES for [1-bromo-2-(2,2-difluoroethoxy)propan-2-yl]benzene is CC(CBr)(OCC(F)F)c1ccccc1.
What is the InChIKey of [1-bromo-2-(2,2-difluoroethoxy)propan-2-yl]benzene?
The InChIKey is ZPQQTKLCWXVLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF2O/c1-11(8-12,15-7-10(13)14)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3.
What are the key properties of [1-bromo-2-(2,2-difluoroethoxy)propan-2-yl]benzene?
[1-bromo-2-(2,2-difluoroethoxy)propan-2-yl]benzene has a molecular weight of 279.12 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-bromo-2-(2,2-difluoroethoxy)propan-2-yl]benzene is sourced from PubChem (CID 114774767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).