methyl 2-[3-(difluoromethoxy)-4-methoxyanilino]propanoate

C12H15F2NO4 — CID 66174525

IUPACmethyl 2-[3-(difluoromethoxy)-4-methoxyanilino]propanoate
SMILESCOC(=O)C(C)Nc1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C12H15F2NO4/c1-7(11(16)18-3)15-8-4-5-9(17-2)10(6-8)19-12(13)14/h4-7,12,15H,1-3H3
InChIKeyIGPTWFLBHJAVMO-UHFFFAOYSA-N
MW275.25 g/mol
LogP2.27
Rot. Bonds6

About methyl 2-[3-(difluoromethoxy)-4-methoxyanilino]propanoate

methyl 2-[3-(difluoromethoxy)-4-methoxyanilino]propanoate (PubChem CID 66174525) has the molecular formula C12H15F2NO4 and a molecular weight of 275.25 g/mol. Its IUPAC name is methyl 2-[3-(difluoromethoxy)-4-methoxyanilino]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-(difluoromethoxy)-4-methoxyanilino]propanoate
PubChem CID66174525
Molecular FormulaC12H15F2NO4
Molecular Weight275.25 g/mol
Exact Mass275.10
IUPAC Namemethyl 2-[3-(difluoromethoxy)-4-methoxyanilino]propanoate
SMILESCOC(=O)C(C)Nc1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C12H15F2NO4/c1-7(11(16)18-3)15-8-4-5-9(17-2)10(6-8)19-12(13)14/h4-7,12,15H,1-3H3
InChIKeyIGPTWFLBHJAVMO-UHFFFAOYSA-N
XLogP2.27
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[3-(difluoromethoxy)-4-methoxyanilino]-N-phenylpropanamide
CID 24652292
2-[3-(difluoromethoxy)-4-methoxyanilino]-N-(4-methoxyphenyl)propanamide
CID 134039312
N-(3,5-dichlorophenyl)-2-[3-(difluoromethoxy)-4-methoxyanilino]propanamide
CID 24652283
2-[3-(difluoromethoxy)-4-methoxyanilino]-N-(2-methylphenyl)propanamide
CID 24652308
N-(cyclopropylcarbamoyl)-2-[3-(difluoromethoxy)-4-methoxyanilino]propanamide
CID 24652338
N-(3-chlorophenyl)-2-[3-(difluoromethoxy)-4-methoxyanilino]propanamide
CID 24652282
N-(4-chloro-2-fluorophenyl)-2-[3-(difluoromethoxy)-4-methoxyanilino]propanamide
CID 24652325
N-(2,5-dichlorophenyl)-2-[3-(difluoromethoxy)-4-methoxyanilino]propanamide
CID 42941663
2-amino-N-[3-(difluoromethoxy)-4-methoxyphenyl]acetamide
CID 43712827
3-(difluoromethoxy)-N-(1-ethylsulfonylpropan-2-yl)-4-methoxyaniline
CID 115917397
2-[3-(difluoromethoxy)-4-methoxyanilino]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 134039310
3-(difluoromethoxy)-4-methoxybenzamide
CID 47245743

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(difluoromethoxy)-4-methoxyanilino]propanoate?
The IUPAC name of methyl 2-[3-(difluoromethoxy)-4-methoxyanilino]propanoate (CID 66174525) is methyl 2-[3-(difluoromethoxy)-4-methoxyanilino]propanoate.
What is the SMILES notation for methyl 2-[3-(difluoromethoxy)-4-methoxyanilino]propanoate?
The canonical SMILES for methyl 2-[3-(difluoromethoxy)-4-methoxyanilino]propanoate is COC(=O)C(C)Nc1ccc(OC)c(OC(F)F)c1.
What is the InChIKey of methyl 2-[3-(difluoromethoxy)-4-methoxyanilino]propanoate?
The InChIKey is IGPTWFLBHJAVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO4/c1-7(11(16)18-3)15-8-4-5-9(17-2)10(6-8)19-12(13)14/h4-7,12,15H,1-3H3.
What are the key properties of methyl 2-[3-(difluoromethoxy)-4-methoxyanilino]propanoate?
methyl 2-[3-(difluoromethoxy)-4-methoxyanilino]propanoate has a molecular weight of 275.25 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(difluoromethoxy)-4-methoxyanilino]propanoate is sourced from PubChem (CID 66174525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).