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

C11H7BrF6O3 — CID 122360984

IUPAC2-bromo-1-[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]ethanone
SMILESO=C(CBr)c1ccc(OC(F)(F)C(F)OC(F)(F)F)cc1
InChIInChI=1S/C11H7BrF6O3/c12-5-8(19)6-1-3-7(4-2-6)20-10(14,15)9(13)21-11(16,17)18/h1-4,9H,5H2
InChIKeyHLLOESJGNGIHCD-UHFFFAOYSA-N
MW381.07 g/mol
LogP4.07
Rot. Bonds6

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

2-bromo-1-[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]ethanone (PubChem CID 122360984) has the molecular formula C11H7BrF6O3 and a molecular weight of 381.07 g/mol. Its IUPAC name is 2-bromo-1-[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]ethanone
PubChem CID122360984
Molecular FormulaC11H7BrF6O3
Molecular Weight381.07 g/mol
Exact Mass379.95
IUPAC Name2-bromo-1-[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]ethanone
SMILESO=C(CBr)c1ccc(OC(F)(F)C(F)OC(F)(F)F)cc1
InChIInChI=1S/C11H7BrF6O3/c12-5-8(19)6-1-3-7(4-2-6)20-10(14,15)9(13)21-11(16,17)18/h1-4,9H,5H2
InChIKeyHLLOESJGNGIHCD-UHFFFAOYSA-N
XLogP4.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.07
LogP ≤ 54.07
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-[3-bromo-4-[(2R)-1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]ethanone
CID 98041674
4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]aniline
CID 15671378
1-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]benzene
CID 57288381
4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]benzaldehyde
CID 122360982
1,1-dichloro-3-[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]urea
CID 150748942
1,6-bis[4-(trifluoromethoxy)phenyl]hexane-1,6-dione
CID 10502949
4-(2-bromoacetyl)benzoic acid
CID 2756836
azane;2-bromo-1-(4-methoxyphenyl)ethanone
CID 118975954
2-bromo-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone
CID 170998241
2-bromo-1-[4-(4-bromophenoxy)phenyl]ethanone
CID 59341202
2,2-dimethyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-one
CID 146008854
2-bromo-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethanone
CID 98041667

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]ethanone?
The IUPAC name of 2-bromo-1-[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]ethanone (CID 122360984) is 2-bromo-1-[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]ethanone is O=C(CBr)c1ccc(OC(F)(F)C(F)OC(F)(F)F)cc1.
What is the InChIKey of 2-bromo-1-[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]ethanone?
The InChIKey is HLLOESJGNGIHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF6O3/c12-5-8(19)6-1-3-7(4-2-6)20-10(14,15)9(13)21-11(16,17)18/h1-4,9H,5H2.
What are the key properties of 2-bromo-1-[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]ethanone?
2-bromo-1-[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]ethanone has a molecular weight of 381.07 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]ethanone is sourced from PubChem (CID 122360984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).