5-[1-(2,5-dihydroxyphenyl)ethylamino]-2-fluorobenzoic acid

C15H14FNO4 — CID 43727942

IUPAC5-[1-(2,5-dihydroxyphenyl)ethylamino]-2-fluorobenzoic acid
SMILESCC(Nc1ccc(F)c(C(=O)O)c1)c1cc(O)ccc1O
InChIInChI=1S/C15H14FNO4/c1-8(11-7-10(18)3-5-14(11)19)17-9-2-4-13(16)12(6-9)15(20)21/h2-8,17-19H,1H3,(H,20,21)
InChIKeyODUSUSMJBMNKQB-UHFFFAOYSA-N
MW291.28 g/mol
LogP3.11
Rot. Bonds4

About 5-[1-(2,5-dihydroxyphenyl)ethylamino]-2-fluorobenzoic acid

5-[1-(2,5-dihydroxyphenyl)ethylamino]-2-fluorobenzoic acid (PubChem CID 43727942) has the molecular formula C15H14FNO4 and a molecular weight of 291.28 g/mol. Its IUPAC name is 5-[1-(2,5-dihydroxyphenyl)ethylamino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[1-(2,5-dihydroxyphenyl)ethylamino]-2-fluorobenzoic acid
PubChem CID43727942
Molecular FormulaC15H14FNO4
Molecular Weight291.28 g/mol
Exact Mass291.09
IUPAC Name5-[1-(2,5-dihydroxyphenyl)ethylamino]-2-fluorobenzoic acid
SMILESCC(Nc1ccc(F)c(C(=O)O)c1)c1cc(O)ccc1O
InChIInChI=1S/C15H14FNO4/c1-8(11-7-10(18)3-5-14(11)19)17-9-2-4-13(16)12(6-9)15(20)21/h2-8,17-19H,1H3,(H,20,21)
InChIKeyODUSUSMJBMNKQB-UHFFFAOYSA-N
XLogP3.11
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 5-[1-(2,5-dihydroxyphenyl)ethylamino]-2-fluorobenzoic 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-[1-(4-fluoro-3-methylanilino)ethyl]benzene-1,4-diol
CID 62810903
2-[1-(4-chloroanilino)ethyl]benzene-1,4-diol
CID 43194306
2-[1-(4-chloro-3-fluoroanilino)ethyl]benzene-1,4-diol
CID 43721515
2-[1-(3,4,5-trifluoroanilino)ethyl]benzene-1,4-diol
CID 62809500
2-fluoro-5-[1-(4-hydroxyphenyl)propan-2-ylamino]benzoic acid
CID 115494141
2-fluoro-5-[1-(2-hydroxyphenyl)propylamino]benzoic acid
CID 43727906
2-[1-(4-methylanilino)ethyl]benzene-1,4-diol
CID 43196503
2-fluoro-5-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43727966
2-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,4-diol
CID 107644082
2-chloro-5-[1-(2,5-difluorophenyl)ethylamino]benzoic acid
CID 43736287
2-[1-(3-chloroanilino)ethyl]benzene-1,4-diol
CID 43194193
2-[1-(5-chloro-2-fluoroanilino)ethyl]benzene-1,4-diol
CID 43438338

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,5-dihydroxyphenyl)ethylamino]-2-fluorobenzoic acid?
The IUPAC name of 5-[1-(2,5-dihydroxyphenyl)ethylamino]-2-fluorobenzoic acid (CID 43727942) is 5-[1-(2,5-dihydroxyphenyl)ethylamino]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[1-(2,5-dihydroxyphenyl)ethylamino]-2-fluorobenzoic acid?
The canonical SMILES for 5-[1-(2,5-dihydroxyphenyl)ethylamino]-2-fluorobenzoic acid is CC(Nc1ccc(F)c(C(=O)O)c1)c1cc(O)ccc1O.
What is the InChIKey of 5-[1-(2,5-dihydroxyphenyl)ethylamino]-2-fluorobenzoic acid?
The InChIKey is ODUSUSMJBMNKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO4/c1-8(11-7-10(18)3-5-14(11)19)17-9-2-4-13(16)12(6-9)15(20)21/h2-8,17-19H,1H3,(H,20,21).
What are the key properties of 5-[1-(2,5-dihydroxyphenyl)ethylamino]-2-fluorobenzoic acid?
5-[1-(2,5-dihydroxyphenyl)ethylamino]-2-fluorobenzoic acid has a molecular weight of 291.28 g/mol, XLogP of 3.11, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,5-dihydroxyphenyl)ethylamino]-2-fluorobenzoic acid is sourced from PubChem (CID 43727942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).