methyl 2,3-difluoro-4-(2-propan-2-yloxyethylamino)benzoate

C13H17F2NO3 — CID 104762460

IUPACmethyl 2,3-difluoro-4-(2-propan-2-yloxyethylamino)benzoate
SMILESCOC(=O)c1ccc(NCCOC(C)C)c(F)c1F
InChIInChI=1S/C13H17F2NO3/c1-8(2)19-7-6-16-10-5-4-9(13(17)18-3)11(14)12(10)15/h4-5,8,16H,6-7H2,1-3H3
InChIKeyORSGLRKTTJDBSX-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.59
Rot. Bonds6

About methyl 2,3-difluoro-4-(2-propan-2-yloxyethylamino)benzoate

methyl 2,3-difluoro-4-(2-propan-2-yloxyethylamino)benzoate (PubChem CID 104762460) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is methyl 2,3-difluoro-4-(2-propan-2-yloxyethylamino)benzoate.

Molecular Properties

Compound Namemethyl 2,3-difluoro-4-(2-propan-2-yloxyethylamino)benzoate
PubChem CID104762460
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Namemethyl 2,3-difluoro-4-(2-propan-2-yloxyethylamino)benzoate
SMILESCOC(=O)c1ccc(NCCOC(C)C)c(F)c1F
InChIInChI=1S/C13H17F2NO3/c1-8(2)19-7-6-16-10-5-4-9(13(17)18-3)11(14)12(10)15/h4-5,8,16H,6-7H2,1-3H3
InChIKeyORSGLRKTTJDBSX-UHFFFAOYSA-N
XLogP2.59
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-carbamoyloxyethylamino)-2,3-difluorobenzoate
CID 83205058
methyl 2,3-difluoro-4-(5-methylhexylamino)benzoate
CID 115326260
methyl 2,3-difluoro-4-[(3-methoxy-2-methylpropyl)amino]benzoate
CID 79838382
methyl 2,3-difluoro-4-[(5-hydroxy-4-methylpentyl)amino]benzoate
CID 106162114
methyl 4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoate
CID 106404797
methyl 2,3-difluoro-4-[2-(methylsulfamoyl)ethylamino]benzoate
CID 106337575
methyl 2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzoate
CID 79834893
methyl 2,3-difluoro-4-(1-methoxypropan-2-ylamino)benzoate
CID 79838264
methyl 2,3-difluoro-4-[(4-hydroxy-2-methylbutyl)amino]benzoate
CID 79840586
2,3-difluoro-4-(2-methoxyethylamino)benzoic acid
CID 79837878
5-fluoro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104765923
methyl 2,3-difluoro-4-(2-pyridin-2-ylethylamino)benzoate
CID 79834307

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-difluoro-4-(2-propan-2-yloxyethylamino)benzoate?
The IUPAC name of methyl 2,3-difluoro-4-(2-propan-2-yloxyethylamino)benzoate (CID 104762460) is methyl 2,3-difluoro-4-(2-propan-2-yloxyethylamino)benzoate.
What is the SMILES notation for methyl 2,3-difluoro-4-(2-propan-2-yloxyethylamino)benzoate?
The canonical SMILES for methyl 2,3-difluoro-4-(2-propan-2-yloxyethylamino)benzoate is COC(=O)c1ccc(NCCOC(C)C)c(F)c1F.
What is the InChIKey of methyl 2,3-difluoro-4-(2-propan-2-yloxyethylamino)benzoate?
The InChIKey is ORSGLRKTTJDBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-8(2)19-7-6-16-10-5-4-9(13(17)18-3)11(14)12(10)15/h4-5,8,16H,6-7H2,1-3H3.
What are the key properties of methyl 2,3-difluoro-4-(2-propan-2-yloxyethylamino)benzoate?
methyl 2,3-difluoro-4-(2-propan-2-yloxyethylamino)benzoate has a molecular weight of 273.28 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-difluoro-4-(2-propan-2-yloxyethylamino)benzoate is sourced from PubChem (CID 104762460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).