methyl 2-amino-5-(2,3-difluorophenoxy)-4-fluorobenzoate

C14H10F3NO3 — CID 63036791

IUPACmethyl 2-amino-5-(2,3-difluorophenoxy)-4-fluorobenzoate
SMILESCOC(=O)c1cc(Oc2cccc(F)c2F)c(F)cc1N
InChIInChI=1S/C14H10F3NO3/c1-20-14(19)7-5-12(9(16)6-10(7)18)21-11-4-2-3-8(15)13(11)17/h2-6H,18H2,1H3
InChIKeyOPUGNBBSTNCROE-UHFFFAOYSA-N
MW297.23 g/mol
LogP3.27
Rot. Bonds3

About methyl 2-amino-5-(2,3-difluorophenoxy)-4-fluorobenzoate

methyl 2-amino-5-(2,3-difluorophenoxy)-4-fluorobenzoate (PubChem CID 63036791) has the molecular formula C14H10F3NO3 and a molecular weight of 297.23 g/mol. Its IUPAC name is methyl 2-amino-5-(2,3-difluorophenoxy)-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(2,3-difluorophenoxy)-4-fluorobenzoate
PubChem CID63036791
Molecular FormulaC14H10F3NO3
Molecular Weight297.23 g/mol
Exact Mass297.06
IUPAC Namemethyl 2-amino-5-(2,3-difluorophenoxy)-4-fluorobenzoate
SMILESCOC(=O)c1cc(Oc2cccc(F)c2F)c(F)cc1N
InChIInChI=1S/C14H10F3NO3/c1-20-14(19)7-5-12(9(16)6-10(7)18)21-11-4-2-3-8(15)13(11)17/h2-6H,18H2,1H3
InChIKeyOPUGNBBSTNCROE-UHFFFAOYSA-N
XLogP3.27
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-4-fluoro-5-[(6-methyl-3-pyridinyl)oxy]benzoate
CID 62059326
methyl 2-amino-5-(3-chloro-2-fluorophenoxy)benzoate
CID 116689734
methyl 5-amino-2-(3-chloro-2-fluorophenoxy)benzoate
CID 116689744
methyl 2,4-diamino-5-fluorobenzoate
CID 171030778
methyl 2-amino-5-(2-fluorophenyl)benzoate
CID 82572889
2-(4-amino-2-fluoro-5-methoxyphenoxy)-6-fluorobenzamide
CID 107259866
4-amino-3-(2,3-difluorophenoxy)-N-ethylbenzamide
CID 63358780
methyl 2-amino-5-(3-chlorophenyl)sulfanyl-4-fluorobenzoate
CID 63423823
3-amino-4-(2,3-difluorophenoxy)-N,N-dimethylbenzamide
CID 82992737
methyl 2-(2,3-difluorophenyl)-5-fluorobenzoate
CID 134635148
methyl 5-(2,3-difluorophenyl)-2-fluorobenzoate
CID 134635149
methyl 2-(3-chloro-2-fluorophenoxy)-4-fluorobenzoate
CID 67227707

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(2,3-difluorophenoxy)-4-fluorobenzoate?
The IUPAC name of methyl 2-amino-5-(2,3-difluorophenoxy)-4-fluorobenzoate (CID 63036791) is methyl 2-amino-5-(2,3-difluorophenoxy)-4-fluorobenzoate.
What is the SMILES notation for methyl 2-amino-5-(2,3-difluorophenoxy)-4-fluorobenzoate?
The canonical SMILES for methyl 2-amino-5-(2,3-difluorophenoxy)-4-fluorobenzoate is COC(=O)c1cc(Oc2cccc(F)c2F)c(F)cc1N.
What is the InChIKey of methyl 2-amino-5-(2,3-difluorophenoxy)-4-fluorobenzoate?
The InChIKey is OPUGNBBSTNCROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO3/c1-20-14(19)7-5-12(9(16)6-10(7)18)21-11-4-2-3-8(15)13(11)17/h2-6H,18H2,1H3.
What are the key properties of methyl 2-amino-5-(2,3-difluorophenoxy)-4-fluorobenzoate?
methyl 2-amino-5-(2,3-difluorophenoxy)-4-fluorobenzoate has a molecular weight of 297.23 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(2,3-difluorophenoxy)-4-fluorobenzoate is sourced from PubChem (CID 63036791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).