methyl 2-amino-3-(4-cyano-3-fluorophenoxy)benzoate

C15H11FN2O3 — CID 115547363

IUPACmethyl 2-amino-3-(4-cyano-3-fluorophenoxy)benzoate
SMILESCOC(=O)c1cccc(Oc2ccc(C#N)c(F)c2)c1N
InChIInChI=1S/C15H11FN2O3/c1-20-15(19)11-3-2-4-13(14(11)18)21-10-6-5-9(8-17)12(16)7-10/h2-7H,18H2,1H3
InChIKeyXHRGDQSAGMQYLO-UHFFFAOYSA-N
MW286.26 g/mol
LogP2.86
Rot. Bonds3

About methyl 2-amino-3-(4-cyano-3-fluorophenoxy)benzoate

methyl 2-amino-3-(4-cyano-3-fluorophenoxy)benzoate (PubChem CID 115547363) has the molecular formula C15H11FN2O3 and a molecular weight of 286.26 g/mol. Its IUPAC name is methyl 2-amino-3-(4-cyano-3-fluorophenoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(4-cyano-3-fluorophenoxy)benzoate
PubChem CID115547363
Molecular FormulaC15H11FN2O3
Molecular Weight286.26 g/mol
Exact Mass286.08
IUPAC Namemethyl 2-amino-3-(4-cyano-3-fluorophenoxy)benzoate
SMILESCOC(=O)c1cccc(Oc2ccc(C#N)c(F)c2)c1N
InChIInChI=1S/C15H11FN2O3/c1-20-15(19)11-3-2-4-13(14(11)18)21-10-6-5-9(8-17)12(16)7-10/h2-7H,18H2,1H3
InChIKeyXHRGDQSAGMQYLO-UHFFFAOYSA-N
XLogP2.86
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(4-cyano-3-fluorophenoxy)benzamide
CID 115547365
methyl 2-amino-3-(4-chloro-3-fluorophenoxy)benzoate
CID 82716287
4-(2-amino-3-methylphenoxy)-2-fluorobenzonitrile
CID 114041417
3-amino-2-(4-cyano-3-fluorophenoxy)benzamide
CID 115935849
methyl 2-amino-3-[3-(methoxymethyl)phenoxy]benzoate
CID 115547292
2-amino-3-(3,4-difluorophenoxy)benzamide
CID 113333318
2-(4-cyano-3-fluorophenoxy)-6-fluorobenzonitrile
CID 78952780
methyl 3-cyano-2-fluorobenzoate
CID 91882344
2-amino-3-(3,5-dimethoxyphenoxy)benzonitrile
CID 104717214
2-amino-3-(3-cyanophenoxy)benzamide
CID 113333275
methyl 3-(4-cyano-3-fluorophenoxy)-5-(2-methylbutan-2-yloxy)benzoate
CID 143566165
2-amino-3-(4-cyanophenoxy)benzamide
CID 115546962

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(4-cyano-3-fluorophenoxy)benzoate?
The IUPAC name of methyl 2-amino-3-(4-cyano-3-fluorophenoxy)benzoate (CID 115547363) is methyl 2-amino-3-(4-cyano-3-fluorophenoxy)benzoate.
What is the SMILES notation for methyl 2-amino-3-(4-cyano-3-fluorophenoxy)benzoate?
The canonical SMILES for methyl 2-amino-3-(4-cyano-3-fluorophenoxy)benzoate is COC(=O)c1cccc(Oc2ccc(C#N)c(F)c2)c1N.
What is the InChIKey of methyl 2-amino-3-(4-cyano-3-fluorophenoxy)benzoate?
The InChIKey is XHRGDQSAGMQYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O3/c1-20-15(19)11-3-2-4-13(14(11)18)21-10-6-5-9(8-17)12(16)7-10/h2-7H,18H2,1H3.
What are the key properties of methyl 2-amino-3-(4-cyano-3-fluorophenoxy)benzoate?
methyl 2-amino-3-(4-cyano-3-fluorophenoxy)benzoate has a molecular weight of 286.26 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(4-cyano-3-fluorophenoxy)benzoate is sourced from PubChem (CID 115547363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).