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

C11H10BrF3O2 — CID 134627410

IUPAC2-bromo-1-[4-methyl-2-(trifluoromethoxy)phenyl]propan-1-one
SMILESCc1ccc(C(=O)C(C)Br)c(OC(F)(F)F)c1
InChIInChI=1S/C11H10BrF3O2/c1-6-3-4-8(10(16)7(2)12)9(5-6)17-11(13,14)15/h3-5,7H,1-2H3
InChIKeyNQUFOPBPPKTISF-UHFFFAOYSA-N
MW311.10 g/mol
LogP3.86
Rot. Bonds3

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

2-bromo-1-[4-methyl-2-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 134627410) has the molecular formula C11H10BrF3O2 and a molecular weight of 311.10 g/mol. Its IUPAC name is 2-bromo-1-[4-methyl-2-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[4-methyl-2-(trifluoromethoxy)phenyl]propan-1-one
PubChem CID134627410
Molecular FormulaC11H10BrF3O2
Molecular Weight311.10 g/mol
Exact Mass309.98
IUPAC Name2-bromo-1-[4-methyl-2-(trifluoromethoxy)phenyl]propan-1-one
SMILESCc1ccc(C(=O)C(C)Br)c(OC(F)(F)F)c1
InChIInChI=1S/C11H10BrF3O2/c1-6-3-4-8(10(16)7(2)12)9(5-6)17-11(13,14)15/h3-5,7H,1-2H3
InChIKeyNQUFOPBPPKTISF-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.10
LogP ≤ 53.86
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-bromo-1-[5-fluoro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 119018750
2-bromo-1-[5-chloro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134619292
2-bromo-1-[2-fluoro-3-(trifluoromethoxy)phenyl]propan-1-one
CID 134619087
2-[3-(2-bromopropanoyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134657995
2-bromo-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-1-one
CID 134618682
2-bromo-1-[5-nitro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134619047
2-chloro-1-[4-hydroxy-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134619731
2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134619078
2-bromo-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134619101
(2-bromo-4-methylphenyl)-[2-(trifluoromethoxy)phenyl]methanone
CID 114970319
2-[2-(2-bromopropanoyl)-6-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 135741003
2-bromo-1-[2-sulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one
CID 170837880

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-methyl-2-(trifluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 2-bromo-1-[4-methyl-2-(trifluoromethoxy)phenyl]propan-1-one (CID 134627410) is 2-bromo-1-[4-methyl-2-(trifluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[4-methyl-2-(trifluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[4-methyl-2-(trifluoromethoxy)phenyl]propan-1-one is Cc1ccc(C(=O)C(C)Br)c(OC(F)(F)F)c1.
What is the InChIKey of 2-bromo-1-[4-methyl-2-(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is NQUFOPBPPKTISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O2/c1-6-3-4-8(10(16)7(2)12)9(5-6)17-11(13,14)15/h3-5,7H,1-2H3.
What are the key properties of 2-bromo-1-[4-methyl-2-(trifluoromethoxy)phenyl]propan-1-one?
2-bromo-1-[4-methyl-2-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 311.10 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-methyl-2-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 134627410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).