1-bromo-3-[2-(chloromethyl)-4-(trifluoromethoxy)phenyl]propan-2-one

C11H9BrClF3O2 — CID 134616058

IUPAC1-bromo-3-[2-(chloromethyl)-4-(trifluoromethoxy)phenyl]propan-2-one
SMILESO=C(CBr)Cc1ccc(OC(F)(F)F)cc1CCl
InChIInChI=1S/C11H9BrClF3O2/c12-5-9(17)3-7-1-2-10(4-8(7)6-13)18-11(14,15)16/h1-2,4H,3,5-6H2
InChIKeyGCDHLZYRVNSOJX-UHFFFAOYSA-N
MW345.54 g/mol
LogP3.83
Rot. Bonds5

About 1-bromo-3-[2-(chloromethyl)-4-(trifluoromethoxy)phenyl]propan-2-one

1-bromo-3-[2-(chloromethyl)-4-(trifluoromethoxy)phenyl]propan-2-one (PubChem CID 134616058) has the molecular formula C11H9BrClF3O2 and a molecular weight of 345.54 g/mol. Its IUPAC name is 1-bromo-3-[2-(chloromethyl)-4-(trifluoromethoxy)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-3-[2-(chloromethyl)-4-(trifluoromethoxy)phenyl]propan-2-one
PubChem CID134616058
Molecular FormulaC11H9BrClF3O2
Molecular Weight345.54 g/mol
Exact Mass343.94
IUPAC Name1-bromo-3-[2-(chloromethyl)-4-(trifluoromethoxy)phenyl]propan-2-one
SMILESO=C(CBr)Cc1ccc(OC(F)(F)F)cc1CCl
InChIInChI=1S/C11H9BrClF3O2/c12-5-9(17)3-7-1-2-10(4-8(7)6-13)18-11(14,15)16/h1-2,4H,3,5-6H2
InChIKeyGCDHLZYRVNSOJX-UHFFFAOYSA-N
XLogP3.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.54
LogP ≤ 53.83
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-bromo-3-[2-chloro-4-(trifluoromethoxy)phenyl]propan-2-one
CID 134616227
2-(chloromethyl)-1-ethyl-4-(trifluoromethoxy)benzene
CID 170998693
1-bromo-3-[4-(chloromethyl)-3-(trifluoromethoxy)phenyl]propan-2-one
CID 134616674
1-bromo-3-[2-(chloromethyl)-4-(difluoromethyl)phenyl]propan-2-one
CID 131584651
1-bromo-3-[4-bromo-2-(chloromethyl)phenyl]propan-2-one
CID 131323890
methyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate
CID 170999181
ethyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate
CID 170999189
1-chloro-3-[2-methylsulfanyl-4-(trifluoromethoxy)phenyl]propan-2-one
CID 170836527
2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]ethanone
CID 171028846
1-bromo-3-[5-fluoro-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134616902
1-bromo-3-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134616694
2-(chloromethyl)-1-cyclopropyl-4-(trifluoromethoxy)benzene
CID 174897462

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[2-(chloromethyl)-4-(trifluoromethoxy)phenyl]propan-2-one?
The IUPAC name of 1-bromo-3-[2-(chloromethyl)-4-(trifluoromethoxy)phenyl]propan-2-one (CID 134616058) is 1-bromo-3-[2-(chloromethyl)-4-(trifluoromethoxy)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-3-[2-(chloromethyl)-4-(trifluoromethoxy)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-3-[2-(chloromethyl)-4-(trifluoromethoxy)phenyl]propan-2-one is O=C(CBr)Cc1ccc(OC(F)(F)F)cc1CCl.
What is the InChIKey of 1-bromo-3-[2-(chloromethyl)-4-(trifluoromethoxy)phenyl]propan-2-one?
The InChIKey is GCDHLZYRVNSOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClF3O2/c12-5-9(17)3-7-1-2-10(4-8(7)6-13)18-11(14,15)16/h1-2,4H,3,5-6H2.
What are the key properties of 1-bromo-3-[2-(chloromethyl)-4-(trifluoromethoxy)phenyl]propan-2-one?
1-bromo-3-[2-(chloromethyl)-4-(trifluoromethoxy)phenyl]propan-2-one has a molecular weight of 345.54 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[2-(chloromethyl)-4-(trifluoromethoxy)phenyl]propan-2-one is sourced from PubChem (CID 134616058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).