5-fluoro-2-(oxolan-2-ylmethylamino)benzoic acid

C12H14FNO3 — CID 63673824

IUPAC5-fluoro-2-(oxolan-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(F)ccc1NCC1CCCO1
InChIInChI=1S/C12H14FNO3/c13-8-3-4-11(10(6-8)12(15)16)14-7-9-2-1-5-17-9/h3-4,6,9,14H,1-2,5,7H2,(H,15,16)
InChIKeyGIXJOOPSZKVHEY-UHFFFAOYSA-N
MW239.25 g/mol
LogP2.11
Rot. Bonds4

About 5-fluoro-2-(oxolan-2-ylmethylamino)benzoic acid

5-fluoro-2-(oxolan-2-ylmethylamino)benzoic acid (PubChem CID 63673824) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is 5-fluoro-2-(oxolan-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-(oxolan-2-ylmethylamino)benzoic acid
PubChem CID63673824
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name5-fluoro-2-(oxolan-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(F)ccc1NCC1CCCO1
InChIInChI=1S/C12H14FNO3/c13-8-3-4-11(10(6-8)12(15)16)14-7-9-2-1-5-17-9/h3-4,6,9,14H,1-2,5,7H2,(H,15,16)
InChIKeyGIXJOOPSZKVHEY-UHFFFAOYSA-N
XLogP2.11
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-2-(oxan-2-ylmethylamino)benzoic acid
CID 62516569
5-isocyanato-2-(oxolan-2-ylmethylamino)benzoic acid
CID 169352949
5-(carbamothioylamino)-2-(oxolan-2-ylmethylamino)benzoic acid
CID 169357000
5-(cyclopropylsulfamoyl)-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
CID 99982875
5-(cyclohexylsulfamoyl)-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
CID 99983158
3-bromo-4-(oxolan-2-ylmethylamino)benzoic acid
CID 82800763
3-chloro-4-(oxolan-2-ylmethylamino)benzoic acid
CID 63087283
5-fluoro-2-iodo-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 95155012
4,5-difluoro-2-(oxolan-2-ylmethylcarbamoylamino)benzoic acid
CID 62866631
5-(3-methylbutylsulfamoyl)-2-[[(2R)-oxolan-2-yl]methylamino]benzoic acid
CID 99986424
2-[[(2R)-oxolan-2-yl]methylamino]-5-(2-phenylethylsulfamoyl)benzoic acid
CID 99984746
2-fluoro-4-nitro-5-(oxan-2-ylmethylamino)benzoic acid
CID 104699844

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(oxolan-2-ylmethylamino)benzoic acid?
The IUPAC name of 5-fluoro-2-(oxolan-2-ylmethylamino)benzoic acid (CID 63673824) is 5-fluoro-2-(oxolan-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 5-fluoro-2-(oxolan-2-ylmethylamino)benzoic acid?
The canonical SMILES for 5-fluoro-2-(oxolan-2-ylmethylamino)benzoic acid is O=C(O)c1cc(F)ccc1NCC1CCCO1.
What is the InChIKey of 5-fluoro-2-(oxolan-2-ylmethylamino)benzoic acid?
The InChIKey is GIXJOOPSZKVHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c13-8-3-4-11(10(6-8)12(15)16)14-7-9-2-1-5-17-9/h3-4,6,9,14H,1-2,5,7H2,(H,15,16).
What are the key properties of 5-fluoro-2-(oxolan-2-ylmethylamino)benzoic acid?
5-fluoro-2-(oxolan-2-ylmethylamino)benzoic acid has a molecular weight of 239.25 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(oxolan-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 63673824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).