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

C17H16BrFO2 — CID 114674182

IUPAC2-(5-bromo-2-fluorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one
SMILESCc1ccc(C(=O)C(C)Oc2cc(Br)ccc2F)cc1C
InChIInChI=1S/C17H16BrFO2/c1-10-4-5-13(8-11(10)2)17(20)12(3)21-16-9-14(18)6-7-15(16)19/h4-9,12H,1-3H3
InChIKeyRFSKUHRDDMDFAY-UHFFFAOYSA-N
MW351.22 g/mol
LogP4.86
Rot. Bonds4

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

2-(5-bromo-2-fluorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one (PubChem CID 114674182) has the molecular formula C17H16BrFO2 and a molecular weight of 351.22 g/mol. Its IUPAC name is 2-(5-bromo-2-fluorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one.

Molecular Properties

Compound Name2-(5-bromo-2-fluorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one
PubChem CID114674182
Molecular FormulaC17H16BrFO2
Molecular Weight351.22 g/mol
Exact Mass350.03
IUPAC Name2-(5-bromo-2-fluorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one
SMILESCc1ccc(C(=O)C(C)Oc2cc(Br)ccc2F)cc1C
InChIInChI=1S/C17H16BrFO2/c1-10-4-5-13(8-11(10)2)17(20)12(3)21-16-9-14(18)6-7-15(16)19/h4-9,12H,1-3H3
InChIKeyRFSKUHRDDMDFAY-UHFFFAOYSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-bromo-2-fluorophenoxy)-1-phenylpropan-1-one
CID 114674200
2-(2-bromo-4-fluorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one
CID 60626851
2-(2-bromo-4-chlorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one
CID 60626656
2-(4-bromo-3-fluorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one
CID 65201081
2-(4-bromo-2-fluorophenoxy)-1-(4-bromophenyl)propan-1-one
CID 60626928
2-(5-bromo-2-fluorophenoxy)propanamide
CID 115918546
2-(2,4-dichlorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one
CID 60625931
1-(3,4-dimethylphenyl)-2-(4-fluorophenoxy)propan-1-one
CID 43413219
2-(3,4-dimethylphenoxy)-1-(3,4-dimethylphenyl)propan-1-one
CID 43412320
2-(2-fluoro-5-methylphenoxy)-1-(4-fluorophenyl)propan-1-one
CID 64854262
3-(5-bromo-2-fluorophenoxy)butan-2-ol
CID 115919572
2-(5-bromo-2-methylphenoxy)-1-(2,4-dichlorophenyl)propan-1-one
CID 107285078

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-fluorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one?
The IUPAC name of 2-(5-bromo-2-fluorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one (CID 114674182) is 2-(5-bromo-2-fluorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one.
What is the SMILES notation for 2-(5-bromo-2-fluorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one?
The canonical SMILES for 2-(5-bromo-2-fluorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one is Cc1ccc(C(=O)C(C)Oc2cc(Br)ccc2F)cc1C.
What is the InChIKey of 2-(5-bromo-2-fluorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one?
The InChIKey is RFSKUHRDDMDFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFO2/c1-10-4-5-13(8-11(10)2)17(20)12(3)21-16-9-14(18)6-7-15(16)19/h4-9,12H,1-3H3.
What are the key properties of 2-(5-bromo-2-fluorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one?
2-(5-bromo-2-fluorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one has a molecular weight of 351.22 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-fluorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one is sourced from PubChem (CID 114674182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).