methyl 3-[difluoro(iodo)methoxy]propanoate

C5H7F2IO3 — CID 126547468

IUPACmethyl 3-[difluoro(iodo)methoxy]propanoate
SMILESCOC(=O)CCOC(F)(F)I
InChIInChI=1S/C5H7F2IO3/c1-10-4(9)2-3-11-5(6,7)8/h2-3H2,1H3
InChIKeyOFLYAQHKAICYLT-UHFFFAOYSA-N
MW280.01 g/mol
LogP1.55
Rot. Bonds4

About methyl 3-[difluoro(iodo)methoxy]propanoate

methyl 3-[difluoro(iodo)methoxy]propanoate (PubChem CID 126547468) has the molecular formula C5H7F2IO3 and a molecular weight of 280.01 g/mol. Its IUPAC name is methyl 3-[difluoro(iodo)methoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[difluoro(iodo)methoxy]propanoate
PubChem CID126547468
Molecular FormulaC5H7F2IO3
Molecular Weight280.01 g/mol
Exact Mass279.94
IUPAC Namemethyl 3-[difluoro(iodo)methoxy]propanoate
SMILESCOC(=O)CCOC(F)(F)I
InChIInChI=1S/C5H7F2IO3/c1-10-4(9)2-3-11-5(6,7)8/h2-3H2,1H3
InChIKeyOFLYAQHKAICYLT-UHFFFAOYSA-N
XLogP1.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.01
LogP ≤ 51.55
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

methyl 4-(1,1-difluoroethoxy)butanoate
CID 118261321
methyl 3-(1,1,1-trifluoropropan-2-yloxy)propanoate
CID 66275187
dimethyl hexanedioate;stannane
CID 173290076
methyl 3-(10,10,10-trifluorodecoxy)propanoate
CID 151180668
methyl 3-(trifluoromethylsulfonyl)propanoate
CID 122163754
dimethyl (E)-oct-4-enedioate
CID 15585051
methyl 5,5,5-trifluoro-4-methylpentanoate
CID 154460395
methyl 3-propan-2-yloxypropanoate
CID 18469515
dimethyl tricosanedioate
CID 12632762
methyl 11,11,12,12,12-pentafluorododecanoate
CID 11324149
dimethyl pentanedioate;hydrochloride
CID 175168861
dimethyl hexanedioate;λ2-stannane
CID 173290075

Frequently Asked Questions

What is the IUPAC name of methyl 3-[difluoro(iodo)methoxy]propanoate?
The IUPAC name of methyl 3-[difluoro(iodo)methoxy]propanoate (CID 126547468) is methyl 3-[difluoro(iodo)methoxy]propanoate.
What is the SMILES notation for methyl 3-[difluoro(iodo)methoxy]propanoate?
The canonical SMILES for methyl 3-[difluoro(iodo)methoxy]propanoate is COC(=O)CCOC(F)(F)I.
What is the InChIKey of methyl 3-[difluoro(iodo)methoxy]propanoate?
The InChIKey is OFLYAQHKAICYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2IO3/c1-10-4(9)2-3-11-5(6,7)8/h2-3H2,1H3.
What are the key properties of methyl 3-[difluoro(iodo)methoxy]propanoate?
methyl 3-[difluoro(iodo)methoxy]propanoate has a molecular weight of 280.01 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[difluoro(iodo)methoxy]propanoate is sourced from PubChem (CID 126547468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).