4-fluoro-3-[(oxetan-3-ylamino)methyl]benzoic acid

C11H12FNO3 — CID 107453080

IUPAC4-fluoro-3-[(oxetan-3-ylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(CNC2COC2)c1
InChIInChI=1S/C11H12FNO3/c12-10-2-1-7(11(14)15)3-8(10)4-13-9-5-16-6-9/h1-3,9,13H,4-6H2,(H,14,15)
InChIKeyHNWKSFCXBFJSCZ-UHFFFAOYSA-N
MW225.22 g/mol
LogP1.01
Rot. Bonds4

About 4-fluoro-3-[(oxetan-3-ylamino)methyl]benzoic acid

4-fluoro-3-[(oxetan-3-ylamino)methyl]benzoic acid (PubChem CID 107453080) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is 4-fluoro-3-[(oxetan-3-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(oxetan-3-ylamino)methyl]benzoic acid
PubChem CID107453080
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Name4-fluoro-3-[(oxetan-3-ylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(CNC2COC2)c1
InChIInChI=1S/C11H12FNO3/c12-10-2-1-7(11(14)15)3-8(10)4-13-9-5-16-6-9/h1-3,9,13H,4-6H2,(H,14,15)
InChIKeyHNWKSFCXBFJSCZ-UHFFFAOYSA-N
XLogP1.01
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(cyclohexylamino)methyl]-4-fluorobenzoic acid
CID 107452338
4-fluoro-3-[[(3-methylcyclobutyl)amino]methyl]benzoic acid
CID 107453364
3-[[(4-carbamoylcyclohexyl)amino]methyl]-4-fluorobenzoic acid
CID 107452622
4-fluoro-3-[(oxan-4-ylamino)methyl]benzamide
CID 43610147
4-fluoro-3-[[(2-methylcyclopentyl)amino]methyl]benzoic acid
CID 107452900
4-fluoro-3-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoic acid
CID 107453125
3-[[[(1R)-1-cyclopentylethyl]amino]methyl]-4-fluorobenzoic acid
CID 107453171
3-[[(2,2-dimethylcyclohexyl)amino]methyl]-4-fluorobenzoic acid
CID 107453074
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid
CID 107452535
4-fluoro-3-[(piperidin-1-ylamino)methyl]benzoic acid
CID 107453213
3-bromo-4-[(cyclopropylamino)methyl]benzoic acid
CID 103230289
4-fluoro-3-[(3-methylpentan-3-ylamino)methyl]benzoic acid
CID 106330219

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(oxetan-3-ylamino)methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[(oxetan-3-ylamino)methyl]benzoic acid (CID 107453080) is 4-fluoro-3-[(oxetan-3-ylamino)methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(oxetan-3-ylamino)methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(oxetan-3-ylamino)methyl]benzoic acid is O=C(O)c1ccc(F)c(CNC2COC2)c1.
What is the InChIKey of 4-fluoro-3-[(oxetan-3-ylamino)methyl]benzoic acid?
The InChIKey is HNWKSFCXBFJSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3/c12-10-2-1-7(11(14)15)3-8(10)4-13-9-5-16-6-9/h1-3,9,13H,4-6H2,(H,14,15).
What are the key properties of 4-fluoro-3-[(oxetan-3-ylamino)methyl]benzoic acid?
4-fluoro-3-[(oxetan-3-ylamino)methyl]benzoic acid has a molecular weight of 225.22 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(oxetan-3-ylamino)methyl]benzoic acid is sourced from PubChem (CID 107453080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).