2-bromo-1-[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]ethanone

C16H11BrClF3O2 — CID 155154142

IUPAC2-bromo-1-[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]ethanone
SMILESO=C(CBr)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C16H11BrClF3O2/c17-8-14(22)11-3-1-2-10(6-11)9-23-15-5-4-12(7-13(15)18)16(19,20)21/h1-7H,8-9H2
InChIKeyWJDMQPJPMFLISV-UHFFFAOYSA-N
MW407.61 g/mol
LogP5.52
Rot. Bonds5

About 2-bromo-1-[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]ethanone

2-bromo-1-[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]ethanone (PubChem CID 155154142) has the molecular formula C16H11BrClF3O2 and a molecular weight of 407.61 g/mol. Its IUPAC name is 2-bromo-1-[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]ethanone
PubChem CID155154142
Molecular FormulaC16H11BrClF3O2
Molecular Weight407.61 g/mol
Exact Mass405.96
IUPAC Name2-bromo-1-[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]ethanone
SMILESO=C(CBr)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C16H11BrClF3O2/c17-8-14(22)11-3-1-2-10(6-11)9-23-15-5-4-12(7-13(15)18)16(19,20)21/h1-7H,8-9H2
InChIKeyWJDMQPJPMFLISV-UHFFFAOYSA-N
XLogP5.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.61
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-bromo-1-[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]ethanone?
The IUPAC name of 2-bromo-1-[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]ethanone (CID 155154142) is 2-bromo-1-[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]ethanone is O=C(CBr)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of 2-bromo-1-[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]ethanone?
The InChIKey is WJDMQPJPMFLISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClF3O2/c17-8-14(22)11-3-1-2-10(6-11)9-23-15-5-4-12(7-13(15)18)16(19,20)21/h1-7H,8-9H2.
What are the key properties of 2-bromo-1-[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]ethanone?
2-bromo-1-[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]ethanone has a molecular weight of 407.61 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]ethanone is sourced from PubChem (CID 155154142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).