1-bromo-4-[2-(trifluoromethoxy)ethoxymethyl]benzene

C10H10BrF3O2 — CID 18464551

IUPAC1-bromo-4-[2-(trifluoromethoxy)ethoxymethyl]benzene
SMILESFC(F)(F)OCCOCc1ccc(Br)cc1
InChIInChI=1S/C10H10BrF3O2/c11-9-3-1-8(2-4-9)7-15-5-6-16-10(12,13)14/h1-4H,5-7H2
InChIKeyPCAKDMHQXAUHIS-UHFFFAOYSA-N
MW299.09 g/mol
LogP3.50
Rot. Bonds5

About 1-bromo-4-[2-(trifluoromethoxy)ethoxymethyl]benzene

1-bromo-4-[2-(trifluoromethoxy)ethoxymethyl]benzene (PubChem CID 18464551) has the molecular formula C10H10BrF3O2 and a molecular weight of 299.09 g/mol. Its IUPAC name is 1-bromo-4-[2-(trifluoromethoxy)ethoxymethyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[2-(trifluoromethoxy)ethoxymethyl]benzene
PubChem CID18464551
Molecular FormulaC10H10BrF3O2
Molecular Weight299.09 g/mol
Exact Mass297.98
IUPAC Name1-bromo-4-[2-(trifluoromethoxy)ethoxymethyl]benzene
SMILESFC(F)(F)OCCOCc1ccc(Br)cc1
InChIInChI=1S/C10H10BrF3O2/c11-9-3-1-8(2-4-9)7-15-5-6-16-10(12,13)14/h1-4H,5-7H2
InChIKeyPCAKDMHQXAUHIS-UHFFFAOYSA-N
XLogP3.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.09
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[2-(trifluoromethoxy)ethoxymethyl]benzene?
The IUPAC name of 1-bromo-4-[2-(trifluoromethoxy)ethoxymethyl]benzene (CID 18464551) is 1-bromo-4-[2-(trifluoromethoxy)ethoxymethyl]benzene.
What is the SMILES notation for 1-bromo-4-[2-(trifluoromethoxy)ethoxymethyl]benzene?
The canonical SMILES for 1-bromo-4-[2-(trifluoromethoxy)ethoxymethyl]benzene is FC(F)(F)OCCOCc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[2-(trifluoromethoxy)ethoxymethyl]benzene?
The InChIKey is PCAKDMHQXAUHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3O2/c11-9-3-1-8(2-4-9)7-15-5-6-16-10(12,13)14/h1-4H,5-7H2.
What are the key properties of 1-bromo-4-[2-(trifluoromethoxy)ethoxymethyl]benzene?
1-bromo-4-[2-(trifluoromethoxy)ethoxymethyl]benzene has a molecular weight of 299.09 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[2-(trifluoromethoxy)ethoxymethyl]benzene is sourced from PubChem (CID 18464551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).