(1,2-dibromo-2-ethoxy-3,3,3-trifluoropropyl)benzene

C11H11Br2F3O — CID 15398554

IUPAC(1,2-dibromo-2-ethoxy-3,3,3-trifluoropropyl)benzene
SMILESCCOC(Br)(C(Br)c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H11Br2F3O/c1-2-17-10(13,11(14,15)16)9(12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKeyWJBLATCOYPSWIE-UHFFFAOYSA-N
MW376.01 g/mol
LogP4.81
Rot. Bonds4

About (1,2-dibromo-2-ethoxy-3,3,3-trifluoropropyl)benzene

(1,2-dibromo-2-ethoxy-3,3,3-trifluoropropyl)benzene (PubChem CID 15398554) has the molecular formula C11H11Br2F3O and a molecular weight of 376.01 g/mol. Its IUPAC name is (1,2-dibromo-2-ethoxy-3,3,3-trifluoropropyl)benzene.

Molecular Properties

Compound Name(1,2-dibromo-2-ethoxy-3,3,3-trifluoropropyl)benzene
PubChem CID15398554
Molecular FormulaC11H11Br2F3O
Molecular Weight376.01 g/mol
Exact Mass373.91
IUPAC Name(1,2-dibromo-2-ethoxy-3,3,3-trifluoropropyl)benzene
SMILESCCOC(Br)(C(Br)c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H11Br2F3O/c1-2-17-10(13,11(14,15)16)9(12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKeyWJBLATCOYPSWIE-UHFFFAOYSA-N
XLogP4.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.01
LogP ≤ 54.81
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 (1,2-dibromo-2-ethoxy-3,3,3-trifluoropropyl)benzene?
The IUPAC name of (1,2-dibromo-2-ethoxy-3,3,3-trifluoropropyl)benzene (CID 15398554) is (1,2-dibromo-2-ethoxy-3,3,3-trifluoropropyl)benzene.
What is the SMILES notation for (1,2-dibromo-2-ethoxy-3,3,3-trifluoropropyl)benzene?
The canonical SMILES for (1,2-dibromo-2-ethoxy-3,3,3-trifluoropropyl)benzene is CCOC(Br)(C(Br)c1ccccc1)C(F)(F)F.
What is the InChIKey of (1,2-dibromo-2-ethoxy-3,3,3-trifluoropropyl)benzene?
The InChIKey is WJBLATCOYPSWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2F3O/c1-2-17-10(13,11(14,15)16)9(12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3.
What are the key properties of (1,2-dibromo-2-ethoxy-3,3,3-trifluoropropyl)benzene?
(1,2-dibromo-2-ethoxy-3,3,3-trifluoropropyl)benzene has a molecular weight of 376.01 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-dibromo-2-ethoxy-3,3,3-trifluoropropyl)benzene is sourced from PubChem (CID 15398554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).