2,4-difluoro-5-[(methoxyamino)methyl]benzoic acid

C9H9F2NO3 — CID 117308807

IUPAC2,4-difluoro-5-[(methoxyamino)methyl]benzoic acid
SMILESCONCc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C9H9F2NO3/c1-15-12-4-5-2-6(9(13)14)8(11)3-7(5)10/h2-3,12H,4H2,1H3,(H,13,14)
InChIKeyGZFNAQGEAHEKNQ-UHFFFAOYSA-N
MW217.17 g/mol
LogP1.31
Rot. Bonds4

About 2,4-difluoro-5-[(methoxyamino)methyl]benzoic acid

2,4-difluoro-5-[(methoxyamino)methyl]benzoic acid (PubChem CID 117308807) has the molecular formula C9H9F2NO3 and a molecular weight of 217.17 g/mol. Its IUPAC name is 2,4-difluoro-5-[(methoxyamino)methyl]benzoic acid.

Molecular Properties

Compound Name2,4-difluoro-5-[(methoxyamino)methyl]benzoic acid
PubChem CID117308807
Molecular FormulaC9H9F2NO3
Molecular Weight217.17 g/mol
Exact Mass217.06
IUPAC Name2,4-difluoro-5-[(methoxyamino)methyl]benzoic acid
SMILESCONCc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C9H9F2NO3/c1-15-12-4-5-2-6(9(13)14)8(11)3-7(5)10/h2-3,12H,4H2,1H3,(H,13,14)
InChIKeyGZFNAQGEAHEKNQ-UHFFFAOYSA-N
XLogP1.31
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.17
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(chloromethyl)-2,4-difluorobenzoic acid
CID 112693918
2,4-difluoro-5-methoxybenzoic acid
CID 117280967
5-(bromomethyl)-2,4-difluorobenzoic acid
CID 66524399
5-(bromomethyl)-2-fluoro-4-methoxybenzoic acid
CID 171025252
1-(5-chloro-2-fluorophenyl)-N-methoxymethanamine
CID 114842560
5-ethyl-2-fluoro-4-methylbenzoic acid
CID 118515389
2-fluoro-4-(2-methoxy-2-oxoethyl)benzoic acid
CID 163291974
2,4-difluoro-5-[(2-methoxyphenyl)methylamino]benzoic acid
CID 43737081
5-(ethylamino)-2,4-difluorobenzoic acid
CID 43737186
5-(cyclopropylmethylamino)-2,4-difluorobenzoic acid
CID 43737180
5-fluorobenzene-1,2,4-tricarboxylic acid
CID 139956779
2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methoxy]benzoic acid
CID 107675360

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-[(methoxyamino)methyl]benzoic acid?
The IUPAC name of 2,4-difluoro-5-[(methoxyamino)methyl]benzoic acid (CID 117308807) is 2,4-difluoro-5-[(methoxyamino)methyl]benzoic acid.
What is the SMILES notation for 2,4-difluoro-5-[(methoxyamino)methyl]benzoic acid?
The canonical SMILES for 2,4-difluoro-5-[(methoxyamino)methyl]benzoic acid is CONCc1cc(C(=O)O)c(F)cc1F.
What is the InChIKey of 2,4-difluoro-5-[(methoxyamino)methyl]benzoic acid?
The InChIKey is GZFNAQGEAHEKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO3/c1-15-12-4-5-2-6(9(13)14)8(11)3-7(5)10/h2-3,12H,4H2,1H3,(H,13,14).
What are the key properties of 2,4-difluoro-5-[(methoxyamino)methyl]benzoic acid?
2,4-difluoro-5-[(methoxyamino)methyl]benzoic acid has a molecular weight of 217.17 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-[(methoxyamino)methyl]benzoic acid is sourced from PubChem (CID 117308807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).