ethyl 2-amino-4-(difluoromethoxy)-3-hydroxybenzoate

C10H11F2NO4 — CID 129074023

IUPACethyl 2-amino-4-(difluoromethoxy)-3-hydroxybenzoate
SMILESCCOC(=O)c1ccc(OC(F)F)c(O)c1N
InChIInChI=1S/C10H11F2NO4/c1-2-16-9(15)5-3-4-6(17-10(11)12)8(14)7(5)13/h3-4,10,14H,2,13H2,1H3
InChIKeyCKWSYMOSMBSZHT-UHFFFAOYSA-N
MW247.20 g/mol
LogP1.75
Rot. Bonds4

About ethyl 2-amino-4-(difluoromethoxy)-3-hydroxybenzoate

ethyl 2-amino-4-(difluoromethoxy)-3-hydroxybenzoate (PubChem CID 129074023) has the molecular formula C10H11F2NO4 and a molecular weight of 247.20 g/mol. Its IUPAC name is ethyl 2-amino-4-(difluoromethoxy)-3-hydroxybenzoate.

Molecular Properties

Compound Nameethyl 2-amino-4-(difluoromethoxy)-3-hydroxybenzoate
PubChem CID129074023
Molecular FormulaC10H11F2NO4
Molecular Weight247.20 g/mol
Exact Mass247.07
IUPAC Nameethyl 2-amino-4-(difluoromethoxy)-3-hydroxybenzoate
SMILESCCOC(=O)c1ccc(OC(F)F)c(O)c1N
InChIInChI=1S/C10H11F2NO4/c1-2-16-9(15)5-3-4-6(17-10(11)12)8(14)7(5)13/h3-4,10,14H,2,13H2,1H3
InChIKeyCKWSYMOSMBSZHT-UHFFFAOYSA-N
XLogP1.75
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-4-(difluoromethoxy)-3-nitrobenzoate
CID 171011507
ethyl 3-cyano-4-(difluoromethoxy)-2-hydroxybenzoate
CID 134651506
ethyl 2-amino-3-(difluoromethoxy)-6-fluorobenzoate
CID 171011065
ethyl 2-amino-5-(difluoromethoxy)-4-methylbenzoate
CID 171011069
ethyl 4-(difluoromethoxy)-3-hydroxybenzoate
CID 125496568
ethyl 2-(difluoromethoxy)-4-hydrazinylbenzoate
CID 134642092
ethyl 2-amino-3-fluoro-4-methoxybenzoate
CID 54595933
ethyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate
CID 134651520
ethyl 5-(3-bromo-2-oxopropyl)-2-(difluoromethoxy)benzoate
CID 134643050
ethyl 4,5-dichloro-2-(difluoromethoxy)benzoate
CID 121228210
ethyl 5-amino-4-bromo-2-(difluoromethoxy)benzoate
CID 171019526
ethyl 4-(difluoromethyl)-2-hydroxy-3-methylbenzoate
CID 118496136

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(difluoromethoxy)-3-hydroxybenzoate?
The IUPAC name of ethyl 2-amino-4-(difluoromethoxy)-3-hydroxybenzoate (CID 129074023) is ethyl 2-amino-4-(difluoromethoxy)-3-hydroxybenzoate.
What is the SMILES notation for ethyl 2-amino-4-(difluoromethoxy)-3-hydroxybenzoate?
The canonical SMILES for ethyl 2-amino-4-(difluoromethoxy)-3-hydroxybenzoate is CCOC(=O)c1ccc(OC(F)F)c(O)c1N.
What is the InChIKey of ethyl 2-amino-4-(difluoromethoxy)-3-hydroxybenzoate?
The InChIKey is CKWSYMOSMBSZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO4/c1-2-16-9(15)5-3-4-6(17-10(11)12)8(14)7(5)13/h3-4,10,14H,2,13H2,1H3.
What are the key properties of ethyl 2-amino-4-(difluoromethoxy)-3-hydroxybenzoate?
ethyl 2-amino-4-(difluoromethoxy)-3-hydroxybenzoate has a molecular weight of 247.20 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(difluoromethoxy)-3-hydroxybenzoate is sourced from PubChem (CID 129074023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).