ethyl 2-amino-6-fluoro-3-prop-2-ynoxybenzoate

C12H12FNO3 — CID 65437561

IUPACethyl 2-amino-6-fluoro-3-prop-2-ynoxybenzoate
SMILESC#CCOc1ccc(F)c(C(=O)OCC)c1N
InChIInChI=1S/C12H12FNO3/c1-3-7-17-9-6-5-8(13)10(11(9)14)12(15)16-4-2/h1,5-6H,4,7,14H2,2H3
InChIKeyXVFZFSZABSZLQP-UHFFFAOYSA-N
MW237.23 g/mol
LogP1.60
Rot. Bonds4

About ethyl 2-amino-6-fluoro-3-prop-2-ynoxybenzoate

ethyl 2-amino-6-fluoro-3-prop-2-ynoxybenzoate (PubChem CID 65437561) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is ethyl 2-amino-6-fluoro-3-prop-2-ynoxybenzoate.

Molecular Properties

Compound Nameethyl 2-amino-6-fluoro-3-prop-2-ynoxybenzoate
PubChem CID65437561
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Nameethyl 2-amino-6-fluoro-3-prop-2-ynoxybenzoate
SMILESC#CCOc1ccc(F)c(C(=O)OCC)c1N
InChIInChI=1S/C12H12FNO3/c1-3-7-17-9-6-5-8(13)10(11(9)14)12(15)16-4-2/h1,5-6H,4,7,14H2,2H3
InChIKeyXVFZFSZABSZLQP-UHFFFAOYSA-N
XLogP1.60
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-amino-6-fluoro-3-prop-2-ynoxybenzoate 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-3-(difluoromethoxy)-6-fluorobenzoate
CID 171011065
ethyl 3-amino-2,6-difluorobenzoate
CID 23137423
ethyl 2,6-difluorobenzoate
CID 519631
ethyl 2-chloro-3,6-difluorobenzoate
CID 46311291
ethyl 3-chloro-2-ethoxy-6-fluorobenzoate
CID 163198213
ethyl 7-fluoroquinoline-8-carboxylate
CID 71721095
ethyl 2-bromo-6-fluoro-3-hydroxybenzoate
CID 130800843
ethyl 3-(bromomethyl)-2,6-difluorobenzoate
CID 171016702
ethyl 4-[(2-aminoacetyl)amino]-3-prop-2-ynoxybenzoate
CID 82350156
ethyl 6-chloro-3-fluoro-2-methylbenzoate
CID 130921289
1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-3-ethoxycarbonylpyrazole-4-carboxylic acid
CID 139754434
2-ethoxycarbonyl-5-prop-2-ynoxybenzoic acid
CID 87472600

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-6-fluoro-3-prop-2-ynoxybenzoate?
The IUPAC name of ethyl 2-amino-6-fluoro-3-prop-2-ynoxybenzoate (CID 65437561) is ethyl 2-amino-6-fluoro-3-prop-2-ynoxybenzoate.
What is the SMILES notation for ethyl 2-amino-6-fluoro-3-prop-2-ynoxybenzoate?
The canonical SMILES for ethyl 2-amino-6-fluoro-3-prop-2-ynoxybenzoate is C#CCOc1ccc(F)c(C(=O)OCC)c1N.
What is the InChIKey of ethyl 2-amino-6-fluoro-3-prop-2-ynoxybenzoate?
The InChIKey is XVFZFSZABSZLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3/c1-3-7-17-9-6-5-8(13)10(11(9)14)12(15)16-4-2/h1,5-6H,4,7,14H2,2H3.
What are the key properties of ethyl 2-amino-6-fluoro-3-prop-2-ynoxybenzoate?
ethyl 2-amino-6-fluoro-3-prop-2-ynoxybenzoate has a molecular weight of 237.23 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-6-fluoro-3-prop-2-ynoxybenzoate is sourced from PubChem (CID 65437561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).