2-bromo-1-[3-bromo-4-[(2R)-1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]ethanone

C11H6Br2F6O3 — CID 98041674

IUPAC2-bromo-1-[3-bromo-4-[(2R)-1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]ethanone
SMILESO=C(CBr)c1ccc(OC(F)(F)[C@@H](F)OC(F)(F)F)c(Br)c1
InChIInChI=1S/C11H6Br2F6O3/c12-4-7(20)5-1-2-8(6(13)3-5)21-10(15,16)9(14)22-11(17,18)19/h1-3,9H,4H2/t9-/m0/s1
InChIKeyFZFIQRSUZUJVIW-VIFPVBQESA-N
MW459.96 g/mol
LogP4.83
Rot. Bonds6

About 2-bromo-1-[3-bromo-4-[(2R)-1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]ethanone

2-bromo-1-[3-bromo-4-[(2R)-1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]ethanone (PubChem CID 98041674) has the molecular formula C11H6Br2F6O3 and a molecular weight of 459.96 g/mol. Its IUPAC name is 2-bromo-1-[3-bromo-4-[(2R)-1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[3-bromo-4-[(2R)-1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]ethanone
PubChem CID98041674
Molecular FormulaC11H6Br2F6O3
Molecular Weight459.96 g/mol
Exact Mass457.86
IUPAC Name2-bromo-1-[3-bromo-4-[(2R)-1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]ethanone
SMILESO=C(CBr)c1ccc(OC(F)(F)[C@@H](F)OC(F)(F)F)c(Br)c1
InChIInChI=1S/C11H6Br2F6O3/c12-4-7(20)5-1-2-8(6(13)3-5)21-10(15,16)9(14)22-11(17,18)19/h1-3,9H,4H2/t9-/m0/s1
InChIKeyFZFIQRSUZUJVIW-VIFPVBQESA-N
XLogP4.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]ethanone
CID 122360984
3-bromo-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]benzaldehyde
CID 122360990
2-bromo-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone
CID 170998241
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
2-bromo-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethanone
CID 98041667
2-bromo-1-[3-ethoxy-4-(trifluoromethoxy)phenyl]ethanone
CID 170998080
1-[4-amino-3-(trifluoromethoxy)phenyl]-2-bromoethanone
CID 170997638
2-bromo-1-(3-bromo-4-fluorophenyl)ethanone
CID 2782783
4-(2-bromoacetyl)-2-(trifluoromethoxy)benzonitrile
CID 171028569
2-bromo-1-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone
CID 170998979
2-bromo-1-(3-bromo-4-ethylphenyl)ethanone
CID 82124816
2-bromo-1-(3-fluoro-4-propan-2-yloxyphenyl)ethanone
CID 82489135

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-bromo-4-[(2R)-1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]ethanone?
The IUPAC name of 2-bromo-1-[3-bromo-4-[(2R)-1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]ethanone (CID 98041674) is 2-bromo-1-[3-bromo-4-[(2R)-1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[3-bromo-4-[(2R)-1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[3-bromo-4-[(2R)-1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]ethanone is O=C(CBr)c1ccc(OC(F)(F)[C@@H](F)OC(F)(F)F)c(Br)c1.
What is the InChIKey of 2-bromo-1-[3-bromo-4-[(2R)-1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]ethanone?
The InChIKey is FZFIQRSUZUJVIW-VIFPVBQESA-N. The full InChI is InChI=1S/C11H6Br2F6O3/c12-4-7(20)5-1-2-8(6(13)3-5)21-10(15,16)9(14)22-11(17,18)19/h1-3,9H,4H2/t9-/m0/s1.
What are the key properties of 2-bromo-1-[3-bromo-4-[(2R)-1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]ethanone?
2-bromo-1-[3-bromo-4-[(2R)-1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]ethanone has a molecular weight of 459.96 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-bromo-4-[(2R)-1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]ethanone is sourced from PubChem (CID 98041674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).