methyl 4-bromo-2,2-difluoro-5-oxo-3-phenylhexanoate

C13H13BrF2O3 — CID 139760183

IUPACmethyl 4-bromo-2,2-difluoro-5-oxo-3-phenylhexanoate
SMILESCOC(=O)C(F)(F)C(c1ccccc1)C(Br)C(C)=O
InChIInChI=1S/C13H13BrF2O3/c1-8(17)11(14)10(9-6-4-3-5-7-9)13(15,16)12(18)19-2/h3-7,10-11H,1-2H3
InChIKeyGAJJDQUUWUVAAP-UHFFFAOYSA-N
MW335.14 g/mol
LogP2.93
Rot. Bonds5

About methyl 4-bromo-2,2-difluoro-5-oxo-3-phenylhexanoate

methyl 4-bromo-2,2-difluoro-5-oxo-3-phenylhexanoate (PubChem CID 139760183) has the molecular formula C13H13BrF2O3 and a molecular weight of 335.14 g/mol. Its IUPAC name is methyl 4-bromo-2,2-difluoro-5-oxo-3-phenylhexanoate.

Molecular Properties

Compound Namemethyl 4-bromo-2,2-difluoro-5-oxo-3-phenylhexanoate
PubChem CID139760183
Molecular FormulaC13H13BrF2O3
Molecular Weight335.14 g/mol
Exact Mass334.00
IUPAC Namemethyl 4-bromo-2,2-difluoro-5-oxo-3-phenylhexanoate
SMILESCOC(=O)C(F)(F)C(c1ccccc1)C(Br)C(C)=O
InChIInChI=1S/C13H13BrF2O3/c1-8(17)11(14)10(9-6-4-3-5-7-9)13(15,16)12(18)19-2/h3-7,10-11H,1-2H3
InChIKeyGAJJDQUUWUVAAP-UHFFFAOYSA-N
XLogP2.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.14
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,2-difluoropropanoate;triphenylsulfanium
CID 161483852
methyl 2-amino-4,4,4-trifluoro-3-phenylbutanoate
CID 68725831
methyl (2R,3R)-2,3-dibromo-3-phenylpropanoate
CID 6994239
fluoro 3-oxo-2-phenylbutanoate
CID 175606788
3,4-dibromo-1,1,1-trifluoro-4-phenylbutan-2-one
CID 24756364
methyl 2-fluoro-2,2-diphenylacetate
CID 13222568
methyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate
CID 15648556
[(1S,2R)-3,3,3-trifluoro-1,2-diphenylpropyl] acetate
CID 164670469
methyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate
CID 13435156
methyl 2,2-dibromo-2-phenylacetate
CID 59974916
[(S)-phenyl-[(2,2,2-trifluoroacetyl)amino]methyl] acetate
CID 172811542
methyl 2-acetamido-3-hydroxy-2-methyl-3-phenylpropanoate
CID 3841586

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2,2-difluoro-5-oxo-3-phenylhexanoate?
The IUPAC name of methyl 4-bromo-2,2-difluoro-5-oxo-3-phenylhexanoate (CID 139760183) is methyl 4-bromo-2,2-difluoro-5-oxo-3-phenylhexanoate.
What is the SMILES notation for methyl 4-bromo-2,2-difluoro-5-oxo-3-phenylhexanoate?
The canonical SMILES for methyl 4-bromo-2,2-difluoro-5-oxo-3-phenylhexanoate is COC(=O)C(F)(F)C(c1ccccc1)C(Br)C(C)=O.
What is the InChIKey of methyl 4-bromo-2,2-difluoro-5-oxo-3-phenylhexanoate?
The InChIKey is GAJJDQUUWUVAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2O3/c1-8(17)11(14)10(9-6-4-3-5-7-9)13(15,16)12(18)19-2/h3-7,10-11H,1-2H3.
What are the key properties of methyl 4-bromo-2,2-difluoro-5-oxo-3-phenylhexanoate?
methyl 4-bromo-2,2-difluoro-5-oxo-3-phenylhexanoate has a molecular weight of 335.14 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2,2-difluoro-5-oxo-3-phenylhexanoate is sourced from PubChem (CID 139760183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).