1-bromo-1-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-2-one

C11H8BrF5O2 — CID 134615833

IUPAC1-bromo-1-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-2-one
SMILESCC(=O)C(Br)c1ccc(C(F)(F)F)c(OC(F)F)c1
InChIInChI=1S/C11H8BrF5O2/c1-5(18)9(12)6-2-3-7(11(15,16)17)8(4-6)19-10(13)14/h2-4,9-10H,1H3
InChIKeyMADSZMIDMMDJFJ-UHFFFAOYSA-N
MW347.08 g/mol
LogP4.33
Rot. Bonds4

About 1-bromo-1-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-2-one

1-bromo-1-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 134615833) has the molecular formula C11H8BrF5O2 and a molecular weight of 347.08 g/mol. Its IUPAC name is 1-bromo-1-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-1-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-2-one
PubChem CID134615833
Molecular FormulaC11H8BrF5O2
Molecular Weight347.08 g/mol
Exact Mass345.96
IUPAC Name1-bromo-1-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-2-one
SMILESCC(=O)C(Br)c1ccc(C(F)(F)F)c(OC(F)F)c1
InChIInChI=1S/C11H8BrF5O2/c1-5(18)9(12)6-2-3-7(11(15,16)17)8(4-6)19-10(13)14/h2-4,9-10H,1H3
InChIKeyMADSZMIDMMDJFJ-UHFFFAOYSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.08
LogP ≤ 54.33
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

1-[4-amino-3-(difluoromethoxy)phenyl]-1-bromopropan-2-one
CID 118815484
1-bromo-1-[4-(difluoromethoxy)-3-methylsulfanylphenyl]propan-2-one
CID 134615945
1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-2-one
CID 134615669
2-(difluoromethoxy)-4-methoxy-1-(trifluoromethyl)benzene
CID 46311605
1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134615671
ethyl 3-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propanoate
CID 134632499
1-chloro-1-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propan-2-one
CID 166640615
1-[2-amino-6-(difluoromethoxy)-3-(trifluoromethyl)phenyl]ethanone
CID 171034018
1-[4-amino-2-(difluoromethoxy)phenyl]-1-bromopropan-2-one
CID 131290072
1-bromo-1-(4-chloro-3-ethoxyphenyl)propan-2-one
CID 131452626
1-bromo-1-(3-fluoro-4-methylsulfanylphenyl)propan-2-one
CID 130864227
1-bromo-1-[3-bromo-4-(difluoromethyl)phenyl]propan-2-one
CID 131555608

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-bromo-1-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-2-one (CID 134615833) is 1-bromo-1-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-1-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-1-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-2-one is CC(=O)C(Br)c1ccc(C(F)(F)F)c(OC(F)F)c1.
What is the InChIKey of 1-bromo-1-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is MADSZMIDMMDJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF5O2/c1-5(18)9(12)6-2-3-7(11(15,16)17)8(4-6)19-10(13)14/h2-4,9-10H,1H3.
What are the key properties of 1-bromo-1-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-2-one?
1-bromo-1-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 347.08 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 134615833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).