2-amino-4-fluoro-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid

C14H19FN2O3 — CID 63706925

IUPAC2-amino-4-fluoro-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid
SMILESCN(CC1CCCOC1)c1cc(C(=O)O)c(N)cc1F
InChIInChI=1S/C14H19FN2O3/c1-17(7-9-3-2-4-20-8-9)13-5-10(14(18)19)12(16)6-11(13)15/h5-6,9H,2-4,7-8,16H2,1H3,(H,18,19)
InChIKeyFFQDYXBFMHYZGG-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.97
Rot. Bonds4

About 2-amino-4-fluoro-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid

2-amino-4-fluoro-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid (PubChem CID 63706925) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is 2-amino-4-fluoro-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name2-amino-4-fluoro-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid
PubChem CID63706925
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Name2-amino-4-fluoro-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid
SMILESCN(CC1CCCOC1)c1cc(C(=O)O)c(N)cc1F
InChIInChI=1S/C14H19FN2O3/c1-17(7-9-3-2-4-20-8-9)13-5-10(14(18)19)12(16)6-11(13)15/h5-6,9H,2-4,7-8,16H2,1H3,(H,18,19)
InChIKeyFFQDYXBFMHYZGG-UHFFFAOYSA-N
XLogP1.97
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid?
The IUPAC name of 2-amino-4-fluoro-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid (CID 63706925) is 2-amino-4-fluoro-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 2-amino-4-fluoro-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid?
The canonical SMILES for 2-amino-4-fluoro-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid is CN(CC1CCCOC1)c1cc(C(=O)O)c(N)cc1F.
What is the InChIKey of 2-amino-4-fluoro-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid?
The InChIKey is FFQDYXBFMHYZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-17(7-9-3-2-4-20-8-9)13-5-10(14(18)19)12(16)6-11(13)15/h5-6,9H,2-4,7-8,16H2,1H3,(H,18,19).
What are the key properties of 2-amino-4-fluoro-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid?
2-amino-4-fluoro-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid has a molecular weight of 282.31 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 63706925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).