[2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-4-fluorophenyl]-phenylmethanone

C15H8BrF5O2 — CID 88695083

IUPAC[2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-4-fluorophenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(F)cc1OC(F)(F)C(F)(F)Br
InChIInChI=1S/C15H8BrF5O2/c16-14(18,19)15(20,21)23-12-8-10(17)6-7-11(12)13(22)9-4-2-1-3-5-9/h1-8H
InChIKeyIZDXDISWMVQOMX-UHFFFAOYSA-N
MW395.12 g/mol
LogP5.02
Rot. Bonds5

About [2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-4-fluorophenyl]-phenylmethanone

[2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-4-fluorophenyl]-phenylmethanone (PubChem CID 88695083) has the molecular formula C15H8BrF5O2 and a molecular weight of 395.12 g/mol. Its IUPAC name is [2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-4-fluorophenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-4-fluorophenyl]-phenylmethanone
PubChem CID88695083
Molecular FormulaC15H8BrF5O2
Molecular Weight395.12 g/mol
Exact Mass393.96
IUPAC Name[2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-4-fluorophenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(F)cc1OC(F)(F)C(F)(F)Br
InChIInChI=1S/C15H8BrF5O2/c16-14(18,19)15(20,21)23-12-8-10(17)6-7-11(12)13(22)9-4-2-1-3-5-9/h1-8H
InChIKeyIZDXDISWMVQOMX-UHFFFAOYSA-N
XLogP5.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.12
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-4-fluorophenyl]-phenylmethanone?
The IUPAC name of [2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-4-fluorophenyl]-phenylmethanone (CID 88695083) is [2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-4-fluorophenyl]-phenylmethanone.
What is the SMILES notation for [2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-4-fluorophenyl]-phenylmethanone?
The canonical SMILES for [2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-4-fluorophenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(F)cc1OC(F)(F)C(F)(F)Br.
What is the InChIKey of [2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-4-fluorophenyl]-phenylmethanone?
The InChIKey is IZDXDISWMVQOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrF5O2/c16-14(18,19)15(20,21)23-12-8-10(17)6-7-11(12)13(22)9-4-2-1-3-5-9/h1-8H.
What are the key properties of [2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-4-fluorophenyl]-phenylmethanone?
[2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-4-fluorophenyl]-phenylmethanone has a molecular weight of 395.12 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-4-fluorophenyl]-phenylmethanone is sourced from PubChem (CID 88695083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).