4-(aminooxymethyl)-3-(2,4-difluorophenyl)benzoic acid

C14H11F2NO3 — CID 130403651

IUPAC4-(aminooxymethyl)-3-(2,4-difluorophenyl)benzoic acid
SMILESNOCc1ccc(C(=O)O)cc1-c1ccc(F)cc1F
InChIInChI=1S/C14H11F2NO3/c15-10-3-4-11(13(16)6-10)12-5-8(14(18)19)1-2-9(12)7-20-17/h1-6H,7,17H2,(H,18,19)
InChIKeyDJVFFIXNFVMSAB-UHFFFAOYSA-N
MW279.24 g/mol
LogP2.72
Rot. Bonds4

About 4-(aminooxymethyl)-3-(2,4-difluorophenyl)benzoic acid

4-(aminooxymethyl)-3-(2,4-difluorophenyl)benzoic acid (PubChem CID 130403651) has the molecular formula C14H11F2NO3 and a molecular weight of 279.24 g/mol. Its IUPAC name is 4-(aminooxymethyl)-3-(2,4-difluorophenyl)benzoic acid.

Molecular Properties

Compound Name4-(aminooxymethyl)-3-(2,4-difluorophenyl)benzoic acid
PubChem CID130403651
Molecular FormulaC14H11F2NO3
Molecular Weight279.24 g/mol
Exact Mass279.07
IUPAC Name4-(aminooxymethyl)-3-(2,4-difluorophenyl)benzoic acid
SMILESNOCc1ccc(C(=O)O)cc1-c1ccc(F)cc1F
InChIInChI=1S/C14H11F2NO3/c15-10-3-4-11(13(16)6-10)12-5-8(14(18)19)1-2-9(12)7-20-17/h1-6H,7,17H2,(H,18,19)
InChIKeyDJVFFIXNFVMSAB-UHFFFAOYSA-N
XLogP2.72
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 52.72
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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Frequently Asked Questions

What is the IUPAC name of 4-(aminooxymethyl)-3-(2,4-difluorophenyl)benzoic acid?
The IUPAC name of 4-(aminooxymethyl)-3-(2,4-difluorophenyl)benzoic acid (CID 130403651) is 4-(aminooxymethyl)-3-(2,4-difluorophenyl)benzoic acid.
What is the SMILES notation for 4-(aminooxymethyl)-3-(2,4-difluorophenyl)benzoic acid?
The canonical SMILES for 4-(aminooxymethyl)-3-(2,4-difluorophenyl)benzoic acid is NOCc1ccc(C(=O)O)cc1-c1ccc(F)cc1F.
What is the InChIKey of 4-(aminooxymethyl)-3-(2,4-difluorophenyl)benzoic acid?
The InChIKey is DJVFFIXNFVMSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO3/c15-10-3-4-11(13(16)6-10)12-5-8(14(18)19)1-2-9(12)7-20-17/h1-6H,7,17H2,(H,18,19).
What are the key properties of 4-(aminooxymethyl)-3-(2,4-difluorophenyl)benzoic acid?
4-(aminooxymethyl)-3-(2,4-difluorophenyl)benzoic acid has a molecular weight of 279.24 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminooxymethyl)-3-(2,4-difluorophenyl)benzoic acid is sourced from PubChem (CID 130403651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).