methyl 3-[[2-(3,4-difluorophenyl)acetyl]amino]-2-iodopropanoate

C12H12F2INO3 — CID 103493208

IUPACmethyl 3-[[2-(3,4-difluorophenyl)acetyl]amino]-2-iodopropanoate
SMILESCOC(=O)C(I)CNC(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C12H12F2INO3/c1-19-12(18)10(15)6-16-11(17)5-7-2-3-8(13)9(14)4-7/h2-4,10H,5-6H2,1H3,(H,16,17)
InChIKeyDFTSGYUTRDRZCB-UHFFFAOYSA-N
MW383.13 g/mol
LogP1.60
Rot. Bonds5

About methyl 3-[[2-(3,4-difluorophenyl)acetyl]amino]-2-iodopropanoate

methyl 3-[[2-(3,4-difluorophenyl)acetyl]amino]-2-iodopropanoate (PubChem CID 103493208) has the molecular formula C12H12F2INO3 and a molecular weight of 383.13 g/mol. Its IUPAC name is methyl 3-[[2-(3,4-difluorophenyl)acetyl]amino]-2-iodopropanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(3,4-difluorophenyl)acetyl]amino]-2-iodopropanoate
PubChem CID103493208
Molecular FormulaC12H12F2INO3
Molecular Weight383.13 g/mol
Exact Mass382.98
IUPAC Namemethyl 3-[[2-(3,4-difluorophenyl)acetyl]amino]-2-iodopropanoate
SMILESCOC(=O)C(I)CNC(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C12H12F2INO3/c1-19-12(18)10(15)6-16-11(17)5-7-2-3-8(13)9(14)4-7/h2-4,10H,5-6H2,1H3,(H,16,17)
InChIKeyDFTSGYUTRDRZCB-UHFFFAOYSA-N
XLogP1.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.13
LogP ≤ 51.60
H-Bond Donors ≤ 51
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 3-[[2-(3-fluorophenyl)acetyl]amino]-2-iodopropanoate
CID 103493227
2-(3,4-difluorophenyl)-N-[(2R)-2-(ethylamino)propyl]acetamide
CID 120652869
N-(4-aminopentyl)-2-(3,4-difluorophenyl)acetamide
CID 106122221
N-(1-amino-3-methoxypropan-2-yl)-2-(3,4-difluorophenyl)acetamide
CID 106180111
methyl 3-[(3-bromo-4-fluorobenzoyl)amino]-2-iodopropanoate
CID 107956905
N-[2-(2-bromoethyl)pentyl]-2-(3,4-difluorophenyl)acetamide
CID 106117964
N-(3-chlorobutyl)-2-(3,4-difluorophenyl)acetamide
CID 114301835
3-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid
CID 110834529
methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-2-hydroxypropanoate
CID 113344194
2-(4-bromo-3-fluorophenyl)-N-[(2S)-2-hydroxy-3-methoxypropyl]acetamide
CID 97240175
methyl (2R)-2-[(2-chloroacetyl)amino]-3-(3,4-difluorophenyl)propanoate
CID 69417562
methyl 5-(3,4-difluorophenyl)-4-oxopentanoate
CID 63899481

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(3,4-difluorophenyl)acetyl]amino]-2-iodopropanoate?
The IUPAC name of methyl 3-[[2-(3,4-difluorophenyl)acetyl]amino]-2-iodopropanoate (CID 103493208) is methyl 3-[[2-(3,4-difluorophenyl)acetyl]amino]-2-iodopropanoate.
What is the SMILES notation for methyl 3-[[2-(3,4-difluorophenyl)acetyl]amino]-2-iodopropanoate?
The canonical SMILES for methyl 3-[[2-(3,4-difluorophenyl)acetyl]amino]-2-iodopropanoate is COC(=O)C(I)CNC(=O)Cc1ccc(F)c(F)c1.
What is the InChIKey of methyl 3-[[2-(3,4-difluorophenyl)acetyl]amino]-2-iodopropanoate?
The InChIKey is DFTSGYUTRDRZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2INO3/c1-19-12(18)10(15)6-16-11(17)5-7-2-3-8(13)9(14)4-7/h2-4,10H,5-6H2,1H3,(H,16,17).
What are the key properties of methyl 3-[[2-(3,4-difluorophenyl)acetyl]amino]-2-iodopropanoate?
methyl 3-[[2-(3,4-difluorophenyl)acetyl]amino]-2-iodopropanoate has a molecular weight of 383.13 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(3,4-difluorophenyl)acetyl]amino]-2-iodopropanoate is sourced from PubChem (CID 103493208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).