1-bromo-4-[(E)-2-(2-tert-butylphenoxy)-1,2-difluoroethenoxy]benzene

C18H17BrF2O2 — CID 135004938

IUPAC1-bromo-4-[(E)-2-(2-tert-butylphenoxy)-1,2-difluoroethenoxy]benzene
SMILESCC(C)(C)c1ccccc1O/C(F)=C(\F)Oc1ccc(Br)cc1
InChIInChI=1S/C18H17BrF2O2/c1-18(2,3)14-6-4-5-7-15(14)23-17(21)16(20)22-13-10-8-12(19)9-11-13/h4-11H,1-3H3/b17-16+
InChIKeyZTWUAXJRGFCILJ-WUKNDPDISA-N
MW383.23 g/mol
LogP6.27
Rot. Bonds4

About 1-bromo-4-[(E)-2-(2-tert-butylphenoxy)-1,2-difluoroethenoxy]benzene

1-bromo-4-[(E)-2-(2-tert-butylphenoxy)-1,2-difluoroethenoxy]benzene (PubChem CID 135004938) has the molecular formula C18H17BrF2O2 and a molecular weight of 383.23 g/mol. Its IUPAC name is 1-bromo-4-[(E)-2-(2-tert-butylphenoxy)-1,2-difluoroethenoxy]benzene.

Molecular Properties

Compound Name1-bromo-4-[(E)-2-(2-tert-butylphenoxy)-1,2-difluoroethenoxy]benzene
PubChem CID135004938
Molecular FormulaC18H17BrF2O2
Molecular Weight383.23 g/mol
Exact Mass382.04
IUPAC Name1-bromo-4-[(E)-2-(2-tert-butylphenoxy)-1,2-difluoroethenoxy]benzene
SMILESCC(C)(C)c1ccccc1O/C(F)=C(\F)Oc1ccc(Br)cc1
InChIInChI=1S/C18H17BrF2O2/c1-18(2,3)14-6-4-5-7-15(14)23-17(21)16(20)22-13-10-8-12(19)9-11-13/h4-11H,1-3H3/b17-16+
InChIKeyZTWUAXJRGFCILJ-WUKNDPDISA-N
XLogP6.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.23
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-bromo-4-[(E)-2-(2-tert-butylphenoxy)-1,2-difluoroethenoxy]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(E)-2-(2-tert-butylphenoxy)-1,2-difluoroethenoxy]benzene?
The IUPAC name of 1-bromo-4-[(E)-2-(2-tert-butylphenoxy)-1,2-difluoroethenoxy]benzene (CID 135004938) is 1-bromo-4-[(E)-2-(2-tert-butylphenoxy)-1,2-difluoroethenoxy]benzene.
What is the SMILES notation for 1-bromo-4-[(E)-2-(2-tert-butylphenoxy)-1,2-difluoroethenoxy]benzene?
The canonical SMILES for 1-bromo-4-[(E)-2-(2-tert-butylphenoxy)-1,2-difluoroethenoxy]benzene is CC(C)(C)c1ccccc1O/C(F)=C(\F)Oc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[(E)-2-(2-tert-butylphenoxy)-1,2-difluoroethenoxy]benzene?
The InChIKey is ZTWUAXJRGFCILJ-WUKNDPDISA-N. The full InChI is InChI=1S/C18H17BrF2O2/c1-18(2,3)14-6-4-5-7-15(14)23-17(21)16(20)22-13-10-8-12(19)9-11-13/h4-11H,1-3H3/b17-16+.
What are the key properties of 1-bromo-4-[(E)-2-(2-tert-butylphenoxy)-1,2-difluoroethenoxy]benzene?
1-bromo-4-[(E)-2-(2-tert-butylphenoxy)-1,2-difluoroethenoxy]benzene has a molecular weight of 383.23 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(E)-2-(2-tert-butylphenoxy)-1,2-difluoroethenoxy]benzene is sourced from PubChem (CID 135004938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).