ethyl 3-amino-5-(2-fluoro-6-methoxyphenyl)benzoate

C16H16FNO3 — CID 67514154

IUPACethyl 3-amino-5-(2-fluoro-6-methoxyphenyl)benzoate
SMILESCCOC(=O)c1cc(N)cc(-c2c(F)cccc2OC)c1
InChIInChI=1S/C16H16FNO3/c1-3-21-16(19)11-7-10(8-12(18)9-11)15-13(17)5-4-6-14(15)20-2/h4-9H,3,18H2,1-2H3
InChIKeyYVWIGXTWMPRRHW-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.26
Rot. Bonds4

About ethyl 3-amino-5-(2-fluoro-6-methoxyphenyl)benzoate

ethyl 3-amino-5-(2-fluoro-6-methoxyphenyl)benzoate (PubChem CID 67514154) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is ethyl 3-amino-5-(2-fluoro-6-methoxyphenyl)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-5-(2-fluoro-6-methoxyphenyl)benzoate
PubChem CID67514154
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Nameethyl 3-amino-5-(2-fluoro-6-methoxyphenyl)benzoate
SMILESCCOC(=O)c1cc(N)cc(-c2c(F)cccc2OC)c1
InChIInChI=1S/C16H16FNO3/c1-3-21-16(19)11-7-10(8-12(18)9-11)15-13(17)5-4-6-14(15)20-2/h4-9H,3,18H2,1-2H3
InChIKeyYVWIGXTWMPRRHW-UHFFFAOYSA-N
XLogP3.26
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 53.26
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 3-amino-5-(2-fluoro-6-methoxyphenyl)benzoate?
The IUPAC name of ethyl 3-amino-5-(2-fluoro-6-methoxyphenyl)benzoate (CID 67514154) is ethyl 3-amino-5-(2-fluoro-6-methoxyphenyl)benzoate.
What is the SMILES notation for ethyl 3-amino-5-(2-fluoro-6-methoxyphenyl)benzoate?
The canonical SMILES for ethyl 3-amino-5-(2-fluoro-6-methoxyphenyl)benzoate is CCOC(=O)c1cc(N)cc(-c2c(F)cccc2OC)c1.
What is the InChIKey of ethyl 3-amino-5-(2-fluoro-6-methoxyphenyl)benzoate?
The InChIKey is YVWIGXTWMPRRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-3-21-16(19)11-7-10(8-12(18)9-11)15-13(17)5-4-6-14(15)20-2/h4-9H,3,18H2,1-2H3.
What are the key properties of ethyl 3-amino-5-(2-fluoro-6-methoxyphenyl)benzoate?
ethyl 3-amino-5-(2-fluoro-6-methoxyphenyl)benzoate has a molecular weight of 289.31 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-(2-fluoro-6-methoxyphenyl)benzoate is sourced from PubChem (CID 67514154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).