2-bromo-1-[4-(4-bromophenoxy)-2-(1,1-difluoroethyl)phenyl]ethanone

C16H12Br2F2O2 — CID 134396555

IUPAC2-bromo-1-[4-(4-bromophenoxy)-2-(1,1-difluoroethyl)phenyl]ethanone
SMILESCC(F)(F)c1cc(Oc2ccc(Br)cc2)ccc1C(=O)CBr
InChIInChI=1S/C16H12Br2F2O2/c1-16(19,20)14-8-12(6-7-13(14)15(21)9-17)22-11-4-2-10(18)3-5-11/h2-8H,9H2,1H3
InChIKeyOIYCGHMSJVOSHF-UHFFFAOYSA-N
MW434.07 g/mol
LogP5.93
Rot. Bonds5

About 2-bromo-1-[4-(4-bromophenoxy)-2-(1,1-difluoroethyl)phenyl]ethanone

2-bromo-1-[4-(4-bromophenoxy)-2-(1,1-difluoroethyl)phenyl]ethanone (PubChem CID 134396555) has the molecular formula C16H12Br2F2O2 and a molecular weight of 434.07 g/mol. Its IUPAC name is 2-bromo-1-[4-(4-bromophenoxy)-2-(1,1-difluoroethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[4-(4-bromophenoxy)-2-(1,1-difluoroethyl)phenyl]ethanone
PubChem CID134396555
Molecular FormulaC16H12Br2F2O2
Molecular Weight434.07 g/mol
Exact Mass431.92
IUPAC Name2-bromo-1-[4-(4-bromophenoxy)-2-(1,1-difluoroethyl)phenyl]ethanone
SMILESCC(F)(F)c1cc(Oc2ccc(Br)cc2)ccc1C(=O)CBr
InChIInChI=1S/C16H12Br2F2O2/c1-16(19,20)14-8-12(6-7-13(14)15(21)9-17)22-11-4-2-10(18)3-5-11/h2-8H,9H2,1H3
InChIKeyOIYCGHMSJVOSHF-UHFFFAOYSA-N
XLogP5.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.07
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[4-(4-bromophenoxy)phenyl]ethanone
CID 59341202
2-bromo-1-[6-[4-(4-bromophenoxy)phenyl]-2-methyl-3-pyridinyl]ethanone
CID 91871566
2-bromo-1-(4-bromo-2-ethoxyphenyl)ethanone
CID 22121450
4-(4-bromophenoxy)-2-(trifluoromethyl)benzenecarbothioamide
CID 43138650
1-[4-[(4-bromophenyl)methoxy]-2-(trifluoromethyl)phenyl]ethanone
CID 91864256
ethane;1-[4-phenoxy-2-(trifluoromethyl)phenyl]ethanone
CID 144993710
methyl 6-(4-bromophenoxy)-5-(1,1-difluoroethyl)pyridine-2-carboxylate
CID 178091135
2-bromo-1-[4-iodo-2-(trifluoromethyl)phenyl]ethanone
CID 91882548
ethyl 5-(4-bromophenoxy)-2-fluorobenzoate
CID 164893643
1-[4-bromo-2-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-one
CID 63409909
2-bromo-1-(4-bromo-2-hydroxyphenyl)ethanone
CID 91882526
4-bromo-2-[4-(4-bromophenoxy)phenyl]butan-2-ol
CID 21396474

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-(4-bromophenoxy)-2-(1,1-difluoroethyl)phenyl]ethanone?
The IUPAC name of 2-bromo-1-[4-(4-bromophenoxy)-2-(1,1-difluoroethyl)phenyl]ethanone (CID 134396555) is 2-bromo-1-[4-(4-bromophenoxy)-2-(1,1-difluoroethyl)phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[4-(4-bromophenoxy)-2-(1,1-difluoroethyl)phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[4-(4-bromophenoxy)-2-(1,1-difluoroethyl)phenyl]ethanone is CC(F)(F)c1cc(Oc2ccc(Br)cc2)ccc1C(=O)CBr.
What is the InChIKey of 2-bromo-1-[4-(4-bromophenoxy)-2-(1,1-difluoroethyl)phenyl]ethanone?
The InChIKey is OIYCGHMSJVOSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2F2O2/c1-16(19,20)14-8-12(6-7-13(14)15(21)9-17)22-11-4-2-10(18)3-5-11/h2-8H,9H2,1H3.
What are the key properties of 2-bromo-1-[4-(4-bromophenoxy)-2-(1,1-difluoroethyl)phenyl]ethanone?
2-bromo-1-[4-(4-bromophenoxy)-2-(1,1-difluoroethyl)phenyl]ethanone has a molecular weight of 434.07 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-(4-bromophenoxy)-2-(1,1-difluoroethyl)phenyl]ethanone is sourced from PubChem (CID 134396555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).