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

C14H11F2NO3 — CID 63269620

IUPACmethyl 3-amino-4-(2,5-difluorophenoxy)benzoate
SMILESCOC(=O)c1ccc(Oc2cc(F)ccc2F)c(N)c1
InChIInChI=1S/C14H11F2NO3/c1-19-14(18)8-2-5-12(11(17)6-8)20-13-7-9(15)3-4-10(13)16/h2-7H,17H2,1H3
InChIKeyJETDDRUXTFCYBD-UHFFFAOYSA-N
MW279.24 g/mol
LogP3.13
Rot. Bonds3

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

methyl 3-amino-4-(2,5-difluorophenoxy)benzoate (PubChem CID 63269620) has the molecular formula C14H11F2NO3 and a molecular weight of 279.24 g/mol. Its IUPAC name is methyl 3-amino-4-(2,5-difluorophenoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(2,5-difluorophenoxy)benzoate
PubChem CID63269620
Molecular FormulaC14H11F2NO3
Molecular Weight279.24 g/mol
Exact Mass279.07
IUPAC Namemethyl 3-amino-4-(2,5-difluorophenoxy)benzoate
SMILESCOC(=O)c1ccc(Oc2cc(F)ccc2F)c(N)c1
InChIInChI=1S/C14H11F2NO3/c1-19-14(18)8-2-5-12(11(17)6-8)20-13-7-9(15)3-4-10(13)16/h2-7H,17H2,1H3
InChIKeyJETDDRUXTFCYBD-UHFFFAOYSA-N
XLogP3.13
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 53.13
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

3-amino-4-(2,5-difluorophenoxy)-N,N-dimethylbenzamide
CID 82992739
methyl 4-amino-3-(5-fluoro-2-methylphenoxy)benzoate
CID 102982938
methyl 3-amino-4-(2-ethylphenoxy)benzoate
CID 61306892
methyl 3-amino-4-(2,4-difluorophenyl)sulfanylbenzoate
CID 61307929
methyl 3-amino-4-(4-chloro-3-fluorophenoxy)benzoate
CID 82716912
2-(2,5-difluorophenoxy)-5-methylaniline
CID 63269185
methyl 3-amino-4-(2-methoxy-4-methylphenoxy)benzoate
CID 61307558
methyl 3-amino-4-(2-chloro-4-methylphenoxy)benzoate
CID 62674146
methyl 3-amino-4-[(4-chloro-2-fluorophenyl)methoxy]benzoate
CID 114850858
3-amino-4-(2-bromo-5-fluorophenoxy)-N-ethylbenzamide
CID 82990981
methyl 4-fluoro-3-(3-fluoro-2-nitrophenoxy)benzoate
CID 122622859
(2,4-difluorophenyl)methyl 3-amino-4-methoxybenzoate
CID 62197080

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(2,5-difluorophenoxy)benzoate?
The IUPAC name of methyl 3-amino-4-(2,5-difluorophenoxy)benzoate (CID 63269620) is methyl 3-amino-4-(2,5-difluorophenoxy)benzoate.
What is the SMILES notation for methyl 3-amino-4-(2,5-difluorophenoxy)benzoate?
The canonical SMILES for methyl 3-amino-4-(2,5-difluorophenoxy)benzoate is COC(=O)c1ccc(Oc2cc(F)ccc2F)c(N)c1.
What is the InChIKey of methyl 3-amino-4-(2,5-difluorophenoxy)benzoate?
The InChIKey is JETDDRUXTFCYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO3/c1-19-14(18)8-2-5-12(11(17)6-8)20-13-7-9(15)3-4-10(13)16/h2-7H,17H2,1H3.
What are the key properties of methyl 3-amino-4-(2,5-difluorophenoxy)benzoate?
methyl 3-amino-4-(2,5-difluorophenoxy)benzoate has a molecular weight of 279.24 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(2,5-difluorophenoxy)benzoate is sourced from PubChem (CID 63269620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).