ethyl 2-amino-3-(2,2-difluoroethoxy)-5-fluorobenzoate

C11H12F3NO3 — CID 103996530

IUPACethyl 2-amino-3-(2,2-difluoroethoxy)-5-fluorobenzoate
SMILESCCOC(=O)c1cc(F)cc(OCC(F)F)c1N
InChIInChI=1S/C11H12F3NO3/c1-2-17-11(16)7-3-6(12)4-8(10(7)15)18-5-9(13)14/h3-4,9H,2,5,15H2,1H3
InChIKeyLXVCZDLQJUUHGH-UHFFFAOYSA-N
MW263.21 g/mol
LogP2.23
Rot. Bonds5

About ethyl 2-amino-3-(2,2-difluoroethoxy)-5-fluorobenzoate

ethyl 2-amino-3-(2,2-difluoroethoxy)-5-fluorobenzoate (PubChem CID 103996530) has the molecular formula C11H12F3NO3 and a molecular weight of 263.21 g/mol. Its IUPAC name is ethyl 2-amino-3-(2,2-difluoroethoxy)-5-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(2,2-difluoroethoxy)-5-fluorobenzoate
PubChem CID103996530
Molecular FormulaC11H12F3NO3
Molecular Weight263.21 g/mol
Exact Mass263.08
IUPAC Nameethyl 2-amino-3-(2,2-difluoroethoxy)-5-fluorobenzoate
SMILESCCOC(=O)c1cc(F)cc(OCC(F)F)c1N
InChIInChI=1S/C11H12F3NO3/c1-2-17-11(16)7-3-6(12)4-8(10(7)15)18-5-9(13)14/h3-4,9H,2,5,15H2,1H3
InChIKeyLXVCZDLQJUUHGH-UHFFFAOYSA-N
XLogP2.23
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-amino-3-(2,2-difluoroethoxy)-5-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-amino-5-(2,2-difluoroethoxy)-4-fluorobenzoate
CID 82006440
ethyl 2-amino-5-fluoro-3-iodobenzoate
CID 131313758
ethyl 4-amino-3-(2,2-difluoroethoxy)benzoate
CID 82796062
ethyl 3-amino-4-(2,2-difluoroethoxy)benzoate
CID 82006549
ethyl 2-amino-3-methoxy-5-methylsulfanylbenzoate
CID 107367701
ethyl 3-amino-2-(2,2-difluoroethoxy)pyridine-4-carboxylate
CID 82006675
ethyl 2-(2,2-difluoroethoxy)-5-nitrobenzoate
CID 86658666
ethyl 3-amino-2-chloro-5-fluorobenzoate
CID 131282121
methyl 2-amino-3-[(2-amino-3-ethoxycarbonyl-5-methylphenyl)disulfanyl]-5-methylbenzoate
CID 170667653
ethyl 2-amino-3-methoxy-5-methylbenzoate
CID 54595934
ethyl 3-amino-5-fluoro-2-(trifluoromethyl)benzoate
CID 171029836
ethyl 2-amino-3-(5-fluoro-2-methylphenoxy)benzoate
CID 102982941

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(2,2-difluoroethoxy)-5-fluorobenzoate?
The IUPAC name of ethyl 2-amino-3-(2,2-difluoroethoxy)-5-fluorobenzoate (CID 103996530) is ethyl 2-amino-3-(2,2-difluoroethoxy)-5-fluorobenzoate.
What is the SMILES notation for ethyl 2-amino-3-(2,2-difluoroethoxy)-5-fluorobenzoate?
The canonical SMILES for ethyl 2-amino-3-(2,2-difluoroethoxy)-5-fluorobenzoate is CCOC(=O)c1cc(F)cc(OCC(F)F)c1N.
What is the InChIKey of ethyl 2-amino-3-(2,2-difluoroethoxy)-5-fluorobenzoate?
The InChIKey is LXVCZDLQJUUHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3/c1-2-17-11(16)7-3-6(12)4-8(10(7)15)18-5-9(13)14/h3-4,9H,2,5,15H2,1H3.
What are the key properties of ethyl 2-amino-3-(2,2-difluoroethoxy)-5-fluorobenzoate?
ethyl 2-amino-3-(2,2-difluoroethoxy)-5-fluorobenzoate has a molecular weight of 263.21 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(2,2-difluoroethoxy)-5-fluorobenzoate is sourced from PubChem (CID 103996530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).