1-bromo-4-[(E)-1-ethoxy-3,3,3-trifluoroprop-1-en-2-yl]benzene

C11H10BrF3O — CID 10851364

IUPAC1-bromo-4-[(E)-1-ethoxy-3,3,3-trifluoroprop-1-en-2-yl]benzene
SMILESCCO/C=C(\c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C11H10BrF3O/c1-2-16-7-10(11(13,14)15)8-3-5-9(12)6-4-8/h3-7H,2H2,1H3/b10-7+
InChIKeyKJEGGUFRHSRWOZ-JXMROGBWSA-N
MW295.10 g/mol
LogP4.39
Rot. Bonds3

About 1-bromo-4-[(E)-1-ethoxy-3,3,3-trifluoroprop-1-en-2-yl]benzene

1-bromo-4-[(E)-1-ethoxy-3,3,3-trifluoroprop-1-en-2-yl]benzene (PubChem CID 10851364) has the molecular formula C11H10BrF3O and a molecular weight of 295.10 g/mol. Its IUPAC name is 1-bromo-4-[(E)-1-ethoxy-3,3,3-trifluoroprop-1-en-2-yl]benzene.

Molecular Properties

Compound Name1-bromo-4-[(E)-1-ethoxy-3,3,3-trifluoroprop-1-en-2-yl]benzene
PubChem CID10851364
Molecular FormulaC11H10BrF3O
Molecular Weight295.10 g/mol
Exact Mass293.99
IUPAC Name1-bromo-4-[(E)-1-ethoxy-3,3,3-trifluoroprop-1-en-2-yl]benzene
SMILESCCO/C=C(\c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C11H10BrF3O/c1-2-16-7-10(11(13,14)15)8-3-5-9(12)6-4-8/h3-7H,2H2,1H3/b10-7+
InChIKeyKJEGGUFRHSRWOZ-JXMROGBWSA-N
XLogP4.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.10
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(E)-1-ethoxy-3,3,3-trifluoroprop-1-en-2-yl]benzene?
The IUPAC name of 1-bromo-4-[(E)-1-ethoxy-3,3,3-trifluoroprop-1-en-2-yl]benzene (CID 10851364) is 1-bromo-4-[(E)-1-ethoxy-3,3,3-trifluoroprop-1-en-2-yl]benzene.
What is the SMILES notation for 1-bromo-4-[(E)-1-ethoxy-3,3,3-trifluoroprop-1-en-2-yl]benzene?
The canonical SMILES for 1-bromo-4-[(E)-1-ethoxy-3,3,3-trifluoroprop-1-en-2-yl]benzene is CCO/C=C(\c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of 1-bromo-4-[(E)-1-ethoxy-3,3,3-trifluoroprop-1-en-2-yl]benzene?
The InChIKey is KJEGGUFRHSRWOZ-JXMROGBWSA-N. The full InChI is InChI=1S/C11H10BrF3O/c1-2-16-7-10(11(13,14)15)8-3-5-9(12)6-4-8/h3-7H,2H2,1H3/b10-7+.
What are the key properties of 1-bromo-4-[(E)-1-ethoxy-3,3,3-trifluoroprop-1-en-2-yl]benzene?
1-bromo-4-[(E)-1-ethoxy-3,3,3-trifluoroprop-1-en-2-yl]benzene has a molecular weight of 295.10 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(E)-1-ethoxy-3,3,3-trifluoroprop-1-en-2-yl]benzene is sourced from PubChem (CID 10851364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).