2-fluoro-5-(oxan-3-ylmethylamino)benzoic acid

C13H16FNO3 — CID 63741089

IUPAC2-fluoro-5-(oxan-3-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(NCC2CCCOC2)ccc1F
InChIInChI=1S/C13H16FNO3/c14-12-4-3-10(6-11(12)13(16)17)15-7-9-2-1-5-18-8-9/h3-4,6,9,15H,1-2,5,7-8H2,(H,16,17)
InChIKeyFAENSWOFVYCFHM-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.36
Rot. Bonds4

About 2-fluoro-5-(oxan-3-ylmethylamino)benzoic acid

2-fluoro-5-(oxan-3-ylmethylamino)benzoic acid (PubChem CID 63741089) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 2-fluoro-5-(oxan-3-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-(oxan-3-ylmethylamino)benzoic acid
PubChem CID63741089
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name2-fluoro-5-(oxan-3-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(NCC2CCCOC2)ccc1F
InChIInChI=1S/C13H16FNO3/c14-12-4-3-10(6-11(12)13(16)17)15-7-9-2-1-5-18-8-9/h3-4,6,9,15H,1-2,5,7-8H2,(H,16,17)
InChIKeyFAENSWOFVYCFHM-UHFFFAOYSA-N
XLogP2.36
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(oxan-3-ylmethylamino)benzoic acid?
The IUPAC name of 2-fluoro-5-(oxan-3-ylmethylamino)benzoic acid (CID 63741089) is 2-fluoro-5-(oxan-3-ylmethylamino)benzoic acid.
What is the SMILES notation for 2-fluoro-5-(oxan-3-ylmethylamino)benzoic acid?
The canonical SMILES for 2-fluoro-5-(oxan-3-ylmethylamino)benzoic acid is O=C(O)c1cc(NCC2CCCOC2)ccc1F.
What is the InChIKey of 2-fluoro-5-(oxan-3-ylmethylamino)benzoic acid?
The InChIKey is FAENSWOFVYCFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c14-12-4-3-10(6-11(12)13(16)17)15-7-9-2-1-5-18-8-9/h3-4,6,9,15H,1-2,5,7-8H2,(H,16,17).
What are the key properties of 2-fluoro-5-(oxan-3-ylmethylamino)benzoic acid?
2-fluoro-5-(oxan-3-ylmethylamino)benzoic acid has a molecular weight of 253.27 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(oxan-3-ylmethylamino)benzoic acid is sourced from PubChem (CID 63741089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).