1-bromo-4-[4-chloro-3-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-one

C13H13BrClF3O2 — CID 14350626

IUPAC1-bromo-4-[4-chloro-3-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-one
SMILESCC(C)(Cc1ccc(Cl)c(OC(F)(F)F)c1)C(=O)CBr
InChIInChI=1S/C13H13BrClF3O2/c1-12(2,11(19)7-14)6-8-3-4-9(15)10(5-8)20-13(16,17)18/h3-5H,6-7H2,1-2H3
InChIKeyFUYHILHTRIKURM-UHFFFAOYSA-N
MW373.60 g/mol
LogP4.77
Rot. Bonds5

About 1-bromo-4-[4-chloro-3-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-one

1-bromo-4-[4-chloro-3-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-one (PubChem CID 14350626) has the molecular formula C13H13BrClF3O2 and a molecular weight of 373.60 g/mol. Its IUPAC name is 1-bromo-4-[4-chloro-3-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-bromo-4-[4-chloro-3-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-one
PubChem CID14350626
Molecular FormulaC13H13BrClF3O2
Molecular Weight373.60 g/mol
Exact Mass371.97
IUPAC Name1-bromo-4-[4-chloro-3-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-one
SMILESCC(C)(Cc1ccc(Cl)c(OC(F)(F)F)c1)C(=O)CBr
InChIInChI=1S/C13H13BrClF3O2/c1-12(2,11(19)7-14)6-8-3-4-9(15)10(5-8)20-13(16,17)18/h3-5H,6-7H2,1-2H3
InChIKeyFUYHILHTRIKURM-UHFFFAOYSA-N
XLogP4.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.60
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[4-chloro-3-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-bromo-4-[4-chloro-3-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-one (CID 14350626) is 1-bromo-4-[4-chloro-3-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-bromo-4-[4-chloro-3-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-bromo-4-[4-chloro-3-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-one is CC(C)(Cc1ccc(Cl)c(OC(F)(F)F)c1)C(=O)CBr.
What is the InChIKey of 1-bromo-4-[4-chloro-3-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-one?
The InChIKey is FUYHILHTRIKURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClF3O2/c1-12(2,11(19)7-14)6-8-3-4-9(15)10(5-8)20-13(16,17)18/h3-5H,6-7H2,1-2H3.
What are the key properties of 1-bromo-4-[4-chloro-3-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-one?
1-bromo-4-[4-chloro-3-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-one has a molecular weight of 373.60 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[4-chloro-3-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 14350626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).