ethyl 2-[3-amino-2-(difluoromethoxy)-4-methylphenyl]acetate

C12H15F2NO3 — CID 171012135

IUPACethyl 2-[3-amino-2-(difluoromethoxy)-4-methylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(C)c(N)c1OC(F)F
InChIInChI=1S/C12H15F2NO3/c1-3-17-9(16)6-8-5-4-7(2)10(15)11(8)18-12(13)14/h4-5,12H,3,6,15H2,1-2H3
InChIKeyZDUNQKLYDCJQPI-UHFFFAOYSA-N
MW259.25 g/mol
LogP2.28
Rot. Bonds5

About ethyl 2-[3-amino-2-(difluoromethoxy)-4-methylphenyl]acetate

ethyl 2-[3-amino-2-(difluoromethoxy)-4-methylphenyl]acetate (PubChem CID 171012135) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is ethyl 2-[3-amino-2-(difluoromethoxy)-4-methylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-amino-2-(difluoromethoxy)-4-methylphenyl]acetate
PubChem CID171012135
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Nameethyl 2-[3-amino-2-(difluoromethoxy)-4-methylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(C)c(N)c1OC(F)F
InChIInChI=1S/C12H15F2NO3/c1-3-17-9(16)6-8-5-4-7(2)10(15)11(8)18-12(13)14/h4-5,12H,3,6,15H2,1-2H3
InChIKeyZDUNQKLYDCJQPI-UHFFFAOYSA-N
XLogP2.28
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-amino-2-(difluoromethoxy)-4-methylphenyl]acetate?
The IUPAC name of ethyl 2-[3-amino-2-(difluoromethoxy)-4-methylphenyl]acetate (CID 171012135) is ethyl 2-[3-amino-2-(difluoromethoxy)-4-methylphenyl]acetate.
What is the SMILES notation for ethyl 2-[3-amino-2-(difluoromethoxy)-4-methylphenyl]acetate?
The canonical SMILES for ethyl 2-[3-amino-2-(difluoromethoxy)-4-methylphenyl]acetate is CCOC(=O)Cc1ccc(C)c(N)c1OC(F)F.
What is the InChIKey of ethyl 2-[3-amino-2-(difluoromethoxy)-4-methylphenyl]acetate?
The InChIKey is ZDUNQKLYDCJQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-3-17-9(16)6-8-5-4-7(2)10(15)11(8)18-12(13)14/h4-5,12H,3,6,15H2,1-2H3.
What are the key properties of ethyl 2-[3-amino-2-(difluoromethoxy)-4-methylphenyl]acetate?
ethyl 2-[3-amino-2-(difluoromethoxy)-4-methylphenyl]acetate has a molecular weight of 259.25 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-amino-2-(difluoromethoxy)-4-methylphenyl]acetate is sourced from PubChem (CID 171012135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).