2-(4-bromo-3-methylphenoxy)-1-(2,4-difluorophenyl)propan-1-one

C16H13BrF2O2 — CID 83136274

IUPAC2-(4-bromo-3-methylphenoxy)-1-(2,4-difluorophenyl)propan-1-one
SMILESCc1cc(OC(C)C(=O)c2ccc(F)cc2F)ccc1Br
InChIInChI=1S/C16H13BrF2O2/c1-9-7-12(4-6-14(9)17)21-10(2)16(20)13-5-3-11(18)8-15(13)19/h3-8,10H,1-2H3
InChIKeyVSMXLVVQXGTJQQ-UHFFFAOYSA-N
MW355.18 g/mol
LogP4.69
Rot. Bonds4

About 2-(4-bromo-3-methylphenoxy)-1-(2,4-difluorophenyl)propan-1-one

2-(4-bromo-3-methylphenoxy)-1-(2,4-difluorophenyl)propan-1-one (PubChem CID 83136274) has the molecular formula C16H13BrF2O2 and a molecular weight of 355.18 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenoxy)-1-(2,4-difluorophenyl)propan-1-one.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenoxy)-1-(2,4-difluorophenyl)propan-1-one
PubChem CID83136274
Molecular FormulaC16H13BrF2O2
Molecular Weight355.18 g/mol
Exact Mass354.01
IUPAC Name2-(4-bromo-3-methylphenoxy)-1-(2,4-difluorophenyl)propan-1-one
SMILESCc1cc(OC(C)C(=O)c2ccc(F)cc2F)ccc1Br
InChIInChI=1S/C16H13BrF2O2/c1-9-7-12(4-6-14(9)17)21-10(2)16(20)13-5-3-11(18)8-15(13)19/h3-8,10H,1-2H3
InChIKeyVSMXLVVQXGTJQQ-UHFFFAOYSA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,4-difluorophenyl)-2-(4-fluorophenoxy)propan-1-one
CID 43232352
1-(2,4-difluorophenyl)-2-(2,4-dimethylphenoxy)propan-1-one
CID 43232316
2-(4-bromo-3-methylphenoxy)propanamide
CID 81302434
2-(4-bromo-3-fluorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one
CID 65201081
(2S)-2-bromo-1-(2,4-difluorophenyl)propan-1-one
CID 9106630
2-[(2-bromophenyl)methoxy]-1-(2,4-difluorophenyl)propan-1-one
CID 82809590
2-(3,4-dimethylphenoxy)-1-(4-fluorophenyl)propan-1-one
CID 43412325
2-(4-aminophenoxy)-1-(4-methoxy-2-methylphenyl)propan-1-one
CID 46307714
2-bromo-5-fluoro-N'-[(2R)-2-(4-fluorophenoxy)propanoyl]benzohydrazide
CID 9160446
2-(2-bromo-4-fluorophenoxy)-1-(2,4-dichlorophenyl)propan-1-one
CID 63567423
2-(4-bromo-3-methylphenoxy)-1-piperidin-1-ylpropan-1-one
CID 83133278
(1S)-1-[2-(4-bromo-3-methylphenoxy)-5-fluorophenyl]ethanol
CID 83141129

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenoxy)-1-(2,4-difluorophenyl)propan-1-one?
The IUPAC name of 2-(4-bromo-3-methylphenoxy)-1-(2,4-difluorophenyl)propan-1-one (CID 83136274) is 2-(4-bromo-3-methylphenoxy)-1-(2,4-difluorophenyl)propan-1-one.
What is the SMILES notation for 2-(4-bromo-3-methylphenoxy)-1-(2,4-difluorophenyl)propan-1-one?
The canonical SMILES for 2-(4-bromo-3-methylphenoxy)-1-(2,4-difluorophenyl)propan-1-one is Cc1cc(OC(C)C(=O)c2ccc(F)cc2F)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methylphenoxy)-1-(2,4-difluorophenyl)propan-1-one?
The InChIKey is VSMXLVVQXGTJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF2O2/c1-9-7-12(4-6-14(9)17)21-10(2)16(20)13-5-3-11(18)8-15(13)19/h3-8,10H,1-2H3.
What are the key properties of 2-(4-bromo-3-methylphenoxy)-1-(2,4-difluorophenyl)propan-1-one?
2-(4-bromo-3-methylphenoxy)-1-(2,4-difluorophenyl)propan-1-one has a molecular weight of 355.18 g/mol, XLogP of 4.69, 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-methylphenoxy)-1-(2,4-difluorophenyl)propan-1-one is sourced from PubChem (CID 83136274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).