methyl 5-(2-aminooxyethyl)-2,3-difluorobenzoate

C10H11F2NO3 — CID 117333559

IUPACmethyl 5-(2-aminooxyethyl)-2,3-difluorobenzoate
SMILESCOC(=O)c1cc(CCON)cc(F)c1F
InChIInChI=1S/C10H11F2NO3/c1-15-10(14)7-4-6(2-3-16-13)5-8(11)9(7)12/h4-5H,2-3,13H2,1H3
InChIKeyUBJFVTDQUDTYJG-UHFFFAOYSA-N
MW231.20 g/mol
LogP1.18
Rot. Bonds4

About methyl 5-(2-aminooxyethyl)-2,3-difluorobenzoate

methyl 5-(2-aminooxyethyl)-2,3-difluorobenzoate (PubChem CID 117333559) has the molecular formula C10H11F2NO3 and a molecular weight of 231.20 g/mol. Its IUPAC name is methyl 5-(2-aminooxyethyl)-2,3-difluorobenzoate.

Molecular Properties

Compound Namemethyl 5-(2-aminooxyethyl)-2,3-difluorobenzoate
PubChem CID117333559
Molecular FormulaC10H11F2NO3
Molecular Weight231.20 g/mol
Exact Mass231.07
IUPAC Namemethyl 5-(2-aminooxyethyl)-2,3-difluorobenzoate
SMILESCOC(=O)c1cc(CCON)cc(F)c1F
InChIInChI=1S/C10H11F2NO3/c1-15-10(14)7-4-6(2-3-16-13)5-8(11)9(7)12/h4-5H,2-3,13H2,1H3
InChIKeyUBJFVTDQUDTYJG-UHFFFAOYSA-N
XLogP1.18
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-difluoro-5-methoxycarbonylphenyl)propanoic acid
CID 117361881
5-(2-aminooxyethyl)-3-fluoro-2-hydroxybenzoic acid
CID 117306196
O-[2-(3,5-difluoro-4-methoxyphenyl)ethyl]hydroxylamine
CID 117291293
tert-butyl N-[5-(2-aminooxyethyl)-2,3-difluorophenyl]carbamate
CID 117111440
methyl 5-(4-aminobutyl)-3-fluoro-2-methylbenzoate
CID 117350958
5-(2-aminooxyethyl)-3-fluorobenzene-1,2-diol
CID 117280609
ethyl 2,3-difluoro-5-methylbenzoate
CID 122129684
O-[2-(3-fluoro-5-methoxy-4-methylphenyl)ethyl]hydroxylamine
CID 117288478
methyl 5-(chloromethyl)-2-fluoro-3-methylbenzoate
CID 171020674
4-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)butanoic acid
CID 117388529
4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid
CID 117428637
methyl 2,3-difluoro-5-formylbenzoate
CID 115021891

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-aminooxyethyl)-2,3-difluorobenzoate?
The IUPAC name of methyl 5-(2-aminooxyethyl)-2,3-difluorobenzoate (CID 117333559) is methyl 5-(2-aminooxyethyl)-2,3-difluorobenzoate.
What is the SMILES notation for methyl 5-(2-aminooxyethyl)-2,3-difluorobenzoate?
The canonical SMILES for methyl 5-(2-aminooxyethyl)-2,3-difluorobenzoate is COC(=O)c1cc(CCON)cc(F)c1F.
What is the InChIKey of methyl 5-(2-aminooxyethyl)-2,3-difluorobenzoate?
The InChIKey is UBJFVTDQUDTYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO3/c1-15-10(14)7-4-6(2-3-16-13)5-8(11)9(7)12/h4-5H,2-3,13H2,1H3.
What are the key properties of methyl 5-(2-aminooxyethyl)-2,3-difluorobenzoate?
methyl 5-(2-aminooxyethyl)-2,3-difluorobenzoate has a molecular weight of 231.20 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-aminooxyethyl)-2,3-difluorobenzoate is sourced from PubChem (CID 117333559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).