4-fluoro-3-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoic acid

C14H16FNO3 — CID 107453125

IUPAC4-fluoro-3-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(CNC2CC3CCC2O3)c1
InChIInChI=1S/C14H16FNO3/c15-11-3-1-8(14(17)18)5-9(11)7-16-12-6-10-2-4-13(12)19-10/h1,3,5,10,12-13,16H,2,4,6-7H2,(H,17,18)
InChIKeyZDTBATGDALBETJ-UHFFFAOYSA-N
MW265.28 g/mol
LogP1.93
Rot. Bonds4

About 4-fluoro-3-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoic acid

4-fluoro-3-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoic acid (PubChem CID 107453125) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is 4-fluoro-3-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoic acid
PubChem CID107453125
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Name4-fluoro-3-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(CNC2CC3CCC2O3)c1
InChIInChI=1S/C14H16FNO3/c15-11-3-1-8(14(17)18)5-9(11)7-16-12-6-10-2-4-13(12)19-10/h1,3,5,10,12-13,16H,2,4,6-7H2,(H,17,18)
InChIKeyZDTBATGDALBETJ-UHFFFAOYSA-N
XLogP1.93
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[(oxetan-3-ylamino)methyl]benzoic acid
CID 107453080
4-fluoro-3-[[(2-methylcyclopentyl)amino]methyl]benzoic acid
CID 107452900
4-fluoro-3-[[(3-methylcyclobutyl)amino]methyl]benzoic acid
CID 107453364
3-[(cyclohexylamino)methyl]-4-fluorobenzoic acid
CID 107452338
N-[(4-chloro-2-methylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 104854320
3-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 113256587
2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]furan-3-carboxylic acid
CID 103258454
N-[(4-fluoro-3-methylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80602681
N-[(3,4,5-trifluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80602479
methyl 4-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoate
CID 80715814
3-fluoro-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid
CID 114267437
2,4-dichloro-6-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]phenol
CID 80602195

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoic acid (CID 107453125) is 4-fluoro-3-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoic acid is O=C(O)c1ccc(F)c(CNC2CC3CCC2O3)c1.
What is the InChIKey of 4-fluoro-3-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoic acid?
The InChIKey is ZDTBATGDALBETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3/c15-11-3-1-8(14(17)18)5-9(11)7-16-12-6-10-2-4-13(12)19-10/h1,3,5,10,12-13,16H,2,4,6-7H2,(H,17,18).
What are the key properties of 4-fluoro-3-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoic acid?
4-fluoro-3-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoic acid has a molecular weight of 265.28 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoic acid is sourced from PubChem (CID 107453125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).