2-fluoro-4-[2-(oxolan-2-yl)ethylamino]benzoic acid

C13H16FNO3 — CID 113319760

IUPAC2-fluoro-4-[2-(oxolan-2-yl)ethylamino]benzoic acid
SMILESO=C(O)c1ccc(NCCC2CCCO2)cc1F
InChIInChI=1S/C13H16FNO3/c14-12-8-9(3-4-11(12)13(16)17)15-6-5-10-2-1-7-18-10/h3-4,8,10,15H,1-2,5-7H2,(H,16,17)
InChIKeyGQAKJUKAAUGNIW-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.50
Rot. Bonds5

About 2-fluoro-4-[2-(oxolan-2-yl)ethylamino]benzoic acid

2-fluoro-4-[2-(oxolan-2-yl)ethylamino]benzoic acid (PubChem CID 113319760) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 2-fluoro-4-[2-(oxolan-2-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[2-(oxolan-2-yl)ethylamino]benzoic acid
PubChem CID113319760
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name2-fluoro-4-[2-(oxolan-2-yl)ethylamino]benzoic acid
SMILESO=C(O)c1ccc(NCCC2CCCO2)cc1F
InChIInChI=1S/C13H16FNO3/c14-12-8-9(3-4-11(12)13(16)17)15-6-5-10-2-1-7-18-10/h3-4,8,10,15H,1-2,5-7H2,(H,16,17)
InChIKeyGQAKJUKAAUGNIW-UHFFFAOYSA-N
XLogP2.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-fluoro-4-[2-(oxolan-2-yl)ethylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-4-[[2-(oxan-2-yl)acetyl]amino]benzoic acid
CID 107792703
4-fluoro-3-methyl-N-[2-(oxolan-2-yl)ethyl]aniline
CID 63181207
3-chloro-4-fluoro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 78925566
4-chloro-2-fluoro-N-[2-(oxolan-2-yl)ethyl]benzamide
CID 42950494
2-amino-4-(oxolan-2-ylmethylamino)benzoic acid
CID 104500178
2-fluoro-4-(oxolan-2-ylmethylsulfonylmethyl)benzoic acid
CID 106699009
4-[2-(oxolan-2-yl)ethylamino]pyridine-3-carboxylic acid
CID 81244837
5-fluoro-2-(oxolan-2-ylmethylamino)benzoic acid
CID 63673824
3-iodo-N-[2-(oxolan-2-yl)ethyl]aniline
CID 65163284
2-fluoro-4-[(3-hydroxycyclopentyl)methylamino]benzoic acid
CID 106137573
2-methyl-4-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 81273129
3-nitro-2-[2-(oxolan-2-yl)ethylamino]benzoic acid
CID 115932332

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(oxolan-2-yl)ethylamino]benzoic acid?
The IUPAC name of 2-fluoro-4-[2-(oxolan-2-yl)ethylamino]benzoic acid (CID 113319760) is 2-fluoro-4-[2-(oxolan-2-yl)ethylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[2-(oxolan-2-yl)ethylamino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[2-(oxolan-2-yl)ethylamino]benzoic acid is O=C(O)c1ccc(NCCC2CCCO2)cc1F.
What is the InChIKey of 2-fluoro-4-[2-(oxolan-2-yl)ethylamino]benzoic acid?
The InChIKey is GQAKJUKAAUGNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c14-12-8-9(3-4-11(12)13(16)17)15-6-5-10-2-1-7-18-10/h3-4,8,10,15H,1-2,5-7H2,(H,16,17).
What are the key properties of 2-fluoro-4-[2-(oxolan-2-yl)ethylamino]benzoic acid?
2-fluoro-4-[2-(oxolan-2-yl)ethylamino]benzoic acid has a molecular weight of 253.27 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(oxolan-2-yl)ethylamino]benzoic acid is sourced from PubChem (CID 113319760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).