1-bromo-3-[3-(trifluoromethyl)phenoxy]propan-2-one

C10H8BrF3O2 — CID 87404421

IUPAC1-bromo-3-[3-(trifluoromethyl)phenoxy]propan-2-one
SMILESO=C(CBr)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H8BrF3O2/c11-5-8(15)6-16-9-3-1-2-7(4-9)10(12,13)14/h1-4H,5-6H2
InChIKeyZCULRHCIOLOERN-UHFFFAOYSA-N
MW297.07 g/mol
LogP3.05
Rot. Bonds4

About 1-bromo-3-[3-(trifluoromethyl)phenoxy]propan-2-one

1-bromo-3-[3-(trifluoromethyl)phenoxy]propan-2-one (PubChem CID 87404421) has the molecular formula C10H8BrF3O2 and a molecular weight of 297.07 g/mol. Its IUPAC name is 1-bromo-3-[3-(trifluoromethyl)phenoxy]propan-2-one.

Molecular Properties

Compound Name1-bromo-3-[3-(trifluoromethyl)phenoxy]propan-2-one
PubChem CID87404421
Molecular FormulaC10H8BrF3O2
Molecular Weight297.07 g/mol
Exact Mass295.97
IUPAC Name1-bromo-3-[3-(trifluoromethyl)phenoxy]propan-2-one
SMILESO=C(CBr)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H8BrF3O2/c11-5-8(15)6-16-9-3-1-2-7(4-9)10(12,13)14/h1-4H,5-6H2
InChIKeyZCULRHCIOLOERN-UHFFFAOYSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.07
LogP ≤ 53.05
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-[3-(trifluoromethyl)phenoxy]acetamide
CID 18954833
1-[3-(trifluoromethyl)phenoxy]propan-2-one
CID 14574936
1-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 1471533
2-[3-(trifluoromethyl)phenoxy]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 100757803
1-(5-bromothiophen-2-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 60624529
2-(4-iodophenoxy)-N'-[2-[3-(trifluoromethyl)phenoxy]acetyl]acetohydrazide
CID 4844211
1-(trifluoromethyl)-3-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene
CID 2766200
3-[3-(trifluoromethyl)phenoxy]propanamide
CID 55207241
[[1-chloro-3-[3-(trifluoromethyl)phenoxy]propan-2-ylidene]amino]urea
CID 91567741
N-benzhydryl-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100758154
1-(1-methylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 60624588
tert-butyl 3-[3-(trifluoromethyl)phenoxy]propanoate
CID 116659124

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[3-(trifluoromethyl)phenoxy]propan-2-one?
The IUPAC name of 1-bromo-3-[3-(trifluoromethyl)phenoxy]propan-2-one (CID 87404421) is 1-bromo-3-[3-(trifluoromethyl)phenoxy]propan-2-one.
What is the SMILES notation for 1-bromo-3-[3-(trifluoromethyl)phenoxy]propan-2-one?
The canonical SMILES for 1-bromo-3-[3-(trifluoromethyl)phenoxy]propan-2-one is O=C(CBr)COc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-bromo-3-[3-(trifluoromethyl)phenoxy]propan-2-one?
The InChIKey is ZCULRHCIOLOERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O2/c11-5-8(15)6-16-9-3-1-2-7(4-9)10(12,13)14/h1-4H,5-6H2.
What are the key properties of 1-bromo-3-[3-(trifluoromethyl)phenoxy]propan-2-one?
1-bromo-3-[3-(trifluoromethyl)phenoxy]propan-2-one has a molecular weight of 297.07 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[3-(trifluoromethyl)phenoxy]propan-2-one is sourced from PubChem (CID 87404421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).