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

C17H16BrFO2 — CID 65201081

IUPAC2-(4-bromo-3-fluorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one
SMILESCc1ccc(C(=O)C(C)Oc2ccc(Br)c(F)c2)cc1C
InChIInChI=1S/C17H16BrFO2/c1-10-4-5-13(8-11(10)2)17(20)12(3)21-14-6-7-15(18)16(19)9-14/h4-9,12H,1-3H3
InChIKeyNGFOVRDYQMUUBE-UHFFFAOYSA-N
MW351.22 g/mol
LogP4.86
Rot. Bonds4

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

2-(4-bromo-3-fluorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one (PubChem CID 65201081) has the molecular formula C17H16BrFO2 and a molecular weight of 351.22 g/mol. Its IUPAC name is 2-(4-bromo-3-fluorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one.

Molecular Properties

Compound Name2-(4-bromo-3-fluorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one
PubChem CID65201081
Molecular FormulaC17H16BrFO2
Molecular Weight351.22 g/mol
Exact Mass350.03
IUPAC Name2-(4-bromo-3-fluorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one
SMILESCc1ccc(C(=O)C(C)Oc2ccc(Br)c(F)c2)cc1C
InChIInChI=1S/C17H16BrFO2/c1-10-4-5-13(8-11(10)2)17(20)12(3)21-14-6-7-15(18)16(19)9-14/h4-9,12H,1-3H3
InChIKeyNGFOVRDYQMUUBE-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

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-(3,4-dimethylphenoxy)-1-(4-fluorophenyl)propan-1-one
CID 43412325
1-(3,4-dimethylphenyl)-2-(4-iodophenoxy)propan-1-one
CID 60626864
2-(2-bromo-4-fluorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one
CID 60626851
2-(5-bromo-2-fluorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one
CID 114674182
1-(4-chlorophenyl)-2-(3,4-dimethylphenoxy)propan-1-one
CID 43412314
2-(2-bromo-4-chlorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one
CID 60626656
4-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 3597049
2-(4-bromo-3-methylphenoxy)-1-(2,4-difluorophenyl)propan-1-one
CID 83136274
2-(2,4-dichlorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one
CID 60625931
2-(4-bromo-3-fluorophenoxy)-N-phenylpropanamide
CID 63998044

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-fluorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one?
The IUPAC name of 2-(4-bromo-3-fluorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one (CID 65201081) is 2-(4-bromo-3-fluorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one.
What is the SMILES notation for 2-(4-bromo-3-fluorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one?
The canonical SMILES for 2-(4-bromo-3-fluorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one is Cc1ccc(C(=O)C(C)Oc2ccc(Br)c(F)c2)cc1C.
What is the InChIKey of 2-(4-bromo-3-fluorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one?
The InChIKey is NGFOVRDYQMUUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFO2/c1-10-4-5-13(8-11(10)2)17(20)12(3)21-14-6-7-15(18)16(19)9-14/h4-9,12H,1-3H3.
What are the key properties of 2-(4-bromo-3-fluorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one?
2-(4-bromo-3-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-(4-bromo-3-fluorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one is sourced from PubChem (CID 65201081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).