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

C14H11F2NO3 — CID 62783761

IUPACmethyl 5-amino-2-(3,5-difluorophenoxy)benzoate
SMILESCOC(=O)c1cc(N)ccc1Oc1cc(F)cc(F)c1
InChIInChI=1S/C14H11F2NO3/c1-19-14(18)12-7-10(17)2-3-13(12)20-11-5-8(15)4-9(16)6-11/h2-7H,17H2,1H3
InChIKeyYXDZPPVCEIYQKG-UHFFFAOYSA-N
MW279.24 g/mol
LogP3.13
Rot. Bonds3

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

methyl 5-amino-2-(3,5-difluorophenoxy)benzoate (PubChem CID 62783761) has the molecular formula C14H11F2NO3 and a molecular weight of 279.24 g/mol. Its IUPAC name is methyl 5-amino-2-(3,5-difluorophenoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(3,5-difluorophenoxy)benzoate
PubChem CID62783761
Molecular FormulaC14H11F2NO3
Molecular Weight279.24 g/mol
Exact Mass279.07
IUPAC Namemethyl 5-amino-2-(3,5-difluorophenoxy)benzoate
SMILESCOC(=O)c1cc(N)ccc1Oc1cc(F)cc(F)c1
InChIInChI=1S/C14H11F2NO3/c1-19-14(18)12-7-10(17)2-3-13(12)20-11-5-8(15)4-9(16)6-11/h2-7H,17H2,1H3
InChIKeyYXDZPPVCEIYQKG-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

methyl 5-amino-2-(3-fluorophenoxy)benzoate
CID 61307733
methyl 5-amino-2-phenoxybenzoate
CID 23019285
methyl 5-amino-2-(3-methoxycarbonylphenoxy)benzoate
CID 22731359
methyl 5-amino-2-(3-chloro-2-fluorophenoxy)benzoate
CID 116689744
methyl 5-amino-2-iodooxybenzoate
CID 170212136
methyl 5-amino-2-[3-(methoxymethyl)phenoxy]benzoate
CID 63986850
methyl 5-amino-2-(2-bromophenoxy)benzoate
CID 61305622
methyl 2-(4-fluorophenoxy)-5-methylbenzoate
CID 143796271
methyl 5-amino-2-(4-bromo-2-methylphenoxy)benzoate
CID 63217059
methyl 5-amino-2-(methoxymethoxy)benzoate
CID 106955744
methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
CID 11109368
methyl 5-amino-2-heptoxybenzoate
CID 61306699

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(3,5-difluorophenoxy)benzoate?
The IUPAC name of methyl 5-amino-2-(3,5-difluorophenoxy)benzoate (CID 62783761) is methyl 5-amino-2-(3,5-difluorophenoxy)benzoate.
What is the SMILES notation for methyl 5-amino-2-(3,5-difluorophenoxy)benzoate?
The canonical SMILES for methyl 5-amino-2-(3,5-difluorophenoxy)benzoate is COC(=O)c1cc(N)ccc1Oc1cc(F)cc(F)c1.
What is the InChIKey of methyl 5-amino-2-(3,5-difluorophenoxy)benzoate?
The InChIKey is YXDZPPVCEIYQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO3/c1-19-14(18)12-7-10(17)2-3-13(12)20-11-5-8(15)4-9(16)6-11/h2-7H,17H2,1H3.
What are the key properties of methyl 5-amino-2-(3,5-difluorophenoxy)benzoate?
methyl 5-amino-2-(3,5-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 5-amino-2-(3,5-difluorophenoxy)benzoate is sourced from PubChem (CID 62783761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).