1-(4-bromo-2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one

C13H14BrF3O2 — CID 103206700

IUPAC1-(4-bromo-2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCc1cc(C(=O)CCOCC(F)(F)F)c(C)cc1Br
InChIInChI=1S/C13H14BrF3O2/c1-8-6-11(14)9(2)5-10(8)12(18)3-4-19-7-13(15,16)17/h5-6H,3-4,7H2,1-2H3
InChIKeyGUACPVVLNSYXKS-UHFFFAOYSA-N
MW339.15 g/mol
LogP4.22
Rot. Bonds5

About 1-(4-bromo-2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one

1-(4-bromo-2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 103206700) has the molecular formula C13H14BrF3O2 and a molecular weight of 339.15 g/mol. Its IUPAC name is 1-(4-bromo-2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-(4-bromo-2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID103206700
Molecular FormulaC13H14BrF3O2
Molecular Weight339.15 g/mol
Exact Mass338.01
IUPAC Name1-(4-bromo-2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCc1cc(C(=O)CCOCC(F)(F)F)c(C)cc1Br
InChIInChI=1S/C13H14BrF3O2/c1-8-6-11(14)9(2)5-10(8)12(18)3-4-19-7-13(15,16)17/h5-6H,3-4,7H2,1-2H3
InChIKeyGUACPVVLNSYXKS-UHFFFAOYSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-(4-bromo-2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 103206700) is 1-(4-bromo-2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-(4-bromo-2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-(4-bromo-2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one is Cc1cc(C(=O)CCOCC(F)(F)F)c(C)cc1Br.
What is the InChIKey of 1-(4-bromo-2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is GUACPVVLNSYXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3O2/c1-8-6-11(14)9(2)5-10(8)12(18)3-4-19-7-13(15,16)17/h5-6H,3-4,7H2,1-2H3.
What are the key properties of 1-(4-bromo-2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-(4-bromo-2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 339.15 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 103206700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).