4-[1-(2-fluoro-4-methoxyphenyl)ethylamino]benzoic acid

C16H16FNO3 — CID 43774339

IUPAC4-[1-(2-fluoro-4-methoxyphenyl)ethylamino]benzoic acid
SMILESCOc1ccc(C(C)Nc2ccc(C(=O)O)cc2)c(F)c1
InChIInChI=1S/C16H16FNO3/c1-10(14-8-7-13(21-2)9-15(14)17)18-12-5-3-11(4-6-12)16(19)20/h3-10,18H,1-2H3,(H,19,20)
InChIKeySOGGOHIEHSUCSG-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.71
Rot. Bonds5

About 4-[1-(2-fluoro-4-methoxyphenyl)ethylamino]benzoic acid

4-[1-(2-fluoro-4-methoxyphenyl)ethylamino]benzoic acid (PubChem CID 43774339) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is 4-[1-(2-fluoro-4-methoxyphenyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name4-[1-(2-fluoro-4-methoxyphenyl)ethylamino]benzoic acid
PubChem CID43774339
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Name4-[1-(2-fluoro-4-methoxyphenyl)ethylamino]benzoic acid
SMILESCOc1ccc(C(C)Nc2ccc(C(=O)O)cc2)c(F)c1
InChIInChI=1S/C16H16FNO3/c1-10(14-8-7-13(21-2)9-15(14)17)18-12-5-3-11(4-6-12)16(19)20/h3-10,18H,1-2H3,(H,19,20)
InChIKeySOGGOHIEHSUCSG-UHFFFAOYSA-N
XLogP3.71
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(2-fluoro-4-methoxyphenyl)ethylamino]benzamide
CID 43767602
4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzoic acid
CID 43139175
4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzoic acid
CID 43774350
2-fluoro-5-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43727966
2,4,6-tribromo-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline
CID 43773626
3-ethyl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline
CID 43765130
4-[1-(2,4-dibromophenyl)ethylamino]benzoic acid
CID 60781692
3-ethynyl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline
CID 43755503
1-[1-(2-fluoro-4-methoxyphenyl)ethylamino]-2-methylpropan-2-ol
CID 65103428
2,3-difluoro-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline
CID 61074846
2-ethyl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline
CID 43764537
4-fluoro-3-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43728187

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-fluoro-4-methoxyphenyl)ethylamino]benzoic acid?
The IUPAC name of 4-[1-(2-fluoro-4-methoxyphenyl)ethylamino]benzoic acid (CID 43774339) is 4-[1-(2-fluoro-4-methoxyphenyl)ethylamino]benzoic acid.
What is the SMILES notation for 4-[1-(2-fluoro-4-methoxyphenyl)ethylamino]benzoic acid?
The canonical SMILES for 4-[1-(2-fluoro-4-methoxyphenyl)ethylamino]benzoic acid is COc1ccc(C(C)Nc2ccc(C(=O)O)cc2)c(F)c1.
What is the InChIKey of 4-[1-(2-fluoro-4-methoxyphenyl)ethylamino]benzoic acid?
The InChIKey is SOGGOHIEHSUCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-10(14-8-7-13(21-2)9-15(14)17)18-12-5-3-11(4-6-12)16(19)20/h3-10,18H,1-2H3,(H,19,20).
What are the key properties of 4-[1-(2-fluoro-4-methoxyphenyl)ethylamino]benzoic acid?
4-[1-(2-fluoro-4-methoxyphenyl)ethylamino]benzoic acid has a molecular weight of 289.31 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-fluoro-4-methoxyphenyl)ethylamino]benzoic acid is sourced from PubChem (CID 43774339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).