methyl 4,4-difluoro-2-iodo-5-oxo-5-phenylpentanoate

C12H11F2IO3 — CID 10666693

IUPACmethyl 4,4-difluoro-2-iodo-5-oxo-5-phenylpentanoate
SMILESCOC(=O)C(I)CC(F)(F)C(=O)c1ccccc1
InChIInChI=1S/C12H11F2IO3/c1-18-11(17)9(15)7-12(13,14)10(16)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
InChIKeyHWIOVXCBZNBFKX-UHFFFAOYSA-N
MW368.12 g/mol
LogP2.87
Rot. Bonds5

About methyl 4,4-difluoro-2-iodo-5-oxo-5-phenylpentanoate

methyl 4,4-difluoro-2-iodo-5-oxo-5-phenylpentanoate (PubChem CID 10666693) has the molecular formula C12H11F2IO3 and a molecular weight of 368.12 g/mol. Its IUPAC name is methyl 4,4-difluoro-2-iodo-5-oxo-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl 4,4-difluoro-2-iodo-5-oxo-5-phenylpentanoate
PubChem CID10666693
Molecular FormulaC12H11F2IO3
Molecular Weight368.12 g/mol
Exact Mass367.97
IUPAC Namemethyl 4,4-difluoro-2-iodo-5-oxo-5-phenylpentanoate
SMILESCOC(=O)C(I)CC(F)(F)C(=O)c1ccccc1
InChIInChI=1S/C12H11F2IO3/c1-18-11(17)9(15)7-12(13,14)10(16)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
InChIKeyHWIOVXCBZNBFKX-UHFFFAOYSA-N
XLogP2.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.12
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-O-ethyl 5-O-methyl 2,2-difluoro-4-iodopentanedioate
CID 153324086
2,2-difluoro-1-phenylhexane-1,5-dione
CID 10561190
methyl 2-benzoyl-2-fluorobutanoate
CID 169171309
methyl 2-amino-4,4-difluoro-4-phenylbutanoate
CID 66940111
methyl 2-(hydroxymethyl)-3-oxo-3-phenylpropanoate
CID 54180026
methyl 2-benzoyl-2-(diaminomethylideneamino)butanoate
CID 174694704
methyl 2-bromo-3-oxo-3-phenylpropanoate
CID 71438799
2,3,3,3-tetrafluoro-2-methoxy-1-phenylpropan-1-one
CID 101146953
methyl 2-amino-5,5-difluoro-6-phenylhexanoate
CID 66939796
methyl 2-phenyl-2-(2,2,2-trifluoroethylamino)acetate
CID 60997518
2-amino-3-(difluoromethoxy)-2-methyl-1-phenylpropan-1-one
CID 66790366
methyl 2,2-dihydroxy-3-oxo-3-phenylpropanoate
CID 10081832

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-difluoro-2-iodo-5-oxo-5-phenylpentanoate?
The IUPAC name of methyl 4,4-difluoro-2-iodo-5-oxo-5-phenylpentanoate (CID 10666693) is methyl 4,4-difluoro-2-iodo-5-oxo-5-phenylpentanoate.
What is the SMILES notation for methyl 4,4-difluoro-2-iodo-5-oxo-5-phenylpentanoate?
The canonical SMILES for methyl 4,4-difluoro-2-iodo-5-oxo-5-phenylpentanoate is COC(=O)C(I)CC(F)(F)C(=O)c1ccccc1.
What is the InChIKey of methyl 4,4-difluoro-2-iodo-5-oxo-5-phenylpentanoate?
The InChIKey is HWIOVXCBZNBFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2IO3/c1-18-11(17)9(15)7-12(13,14)10(16)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3.
What are the key properties of methyl 4,4-difluoro-2-iodo-5-oxo-5-phenylpentanoate?
methyl 4,4-difluoro-2-iodo-5-oxo-5-phenylpentanoate has a molecular weight of 368.12 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-difluoro-2-iodo-5-oxo-5-phenylpentanoate is sourced from PubChem (CID 10666693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).