4-fluoro-3-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzoic acid

C16H16FNO3 — CID 43728017

IUPAC4-fluoro-3-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzoic acid
SMILESCc1ccc(C(C)Nc2cc(C(=O)O)ccc2F)c(O)c1
InChIInChI=1S/C16H16FNO3/c1-9-3-5-12(15(19)7-9)10(2)18-14-8-11(16(20)21)4-6-13(14)17/h3-8,10,18-19H,1-2H3,(H,20,21)
InChIKeyAEJAZUUZIMGOJU-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.71
Rot. Bonds4

About 4-fluoro-3-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzoic acid

4-fluoro-3-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzoic acid (PubChem CID 43728017) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is 4-fluoro-3-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzoic acid
PubChem CID43728017
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Name4-fluoro-3-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzoic acid
SMILESCc1ccc(C(C)Nc2cc(C(=O)O)ccc2F)c(O)c1
InChIInChI=1S/C16H16FNO3/c1-9-3-5-12(15(19)7-9)10(2)18-14-8-11(16(20)21)4-6-13(14)17/h3-8,10,18-19H,1-2H3,(H,20,21)
InChIKeyAEJAZUUZIMGOJU-UHFFFAOYSA-N
XLogP3.71
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-fluoro-4-methylanilino)ethyl]-5-methylphenol
CID 43114127
3-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzoic acid
CID 43727547
3-(1,1-difluoropropan-2-ylamino)-4-fluorobenzoic acid
CID 102868800
4-fluoro-3-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43728187
3-hydroxy-4-[(1R)-1-(methylamino)ethyl]benzoic acid
CID 55276123
3-[1-(2,5-dihydroxyphenyl)ethylamino]-4-fluorobenzamide
CID 43701132
3-[1-(4-cyanophenyl)ethylamino]-4-fluorobenzoic acid
CID 43728169
2-[1-(2-chloro-4,6-difluoroanilino)ethyl]-5-methylphenol
CID 83081884
2-[1-(2-bromo-6-fluoroanilino)ethyl]-5-methylphenol
CID 107598521
4-[1-(4-bromo-2-fluorophenyl)ethylamino]-3-methylbenzoic acid
CID 82963526
4-[1-(5-bromo-2-fluoroanilino)ethyl]benzene-1,3-diol
CID 43555382
3-fluoro-4-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 62710157

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzoic acid?
The IUPAC name of 4-fluoro-3-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzoic acid (CID 43728017) is 4-fluoro-3-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzoic acid?
The canonical SMILES for 4-fluoro-3-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzoic acid is Cc1ccc(C(C)Nc2cc(C(=O)O)ccc2F)c(O)c1.
What is the InChIKey of 4-fluoro-3-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzoic acid?
The InChIKey is AEJAZUUZIMGOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-9-3-5-12(15(19)7-9)10(2)18-14-8-11(16(20)21)4-6-13(14)17/h3-8,10,18-19H,1-2H3,(H,20,21).
What are the key properties of 4-fluoro-3-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzoic acid?
4-fluoro-3-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzoic acid has a molecular weight of 289.31 g/mol, XLogP of 3.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzoic acid is sourced from PubChem (CID 43728017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).