4-fluoro-3-[1-(4-methoxyphenyl)ethylamino]benzoic acid

C16H16FNO3 — CID 43728187

IUPAC4-fluoro-3-[1-(4-methoxyphenyl)ethylamino]benzoic acid
SMILESCOc1ccc(C(C)Nc2cc(C(=O)O)ccc2F)cc1
InChIInChI=1S/C16H16FNO3/c1-10(11-3-6-13(21-2)7-4-11)18-15-9-12(16(19)20)5-8-14(15)17/h3-10,18H,1-2H3,(H,19,20)
InChIKeyNNGPNYGWTICIFW-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.71
Rot. Bonds5

About 4-fluoro-3-[1-(4-methoxyphenyl)ethylamino]benzoic acid

4-fluoro-3-[1-(4-methoxyphenyl)ethylamino]benzoic acid (PubChem CID 43728187) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is 4-fluoro-3-[1-(4-methoxyphenyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[1-(4-methoxyphenyl)ethylamino]benzoic acid
PubChem CID43728187
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Name4-fluoro-3-[1-(4-methoxyphenyl)ethylamino]benzoic acid
SMILESCOc1ccc(C(C)Nc2cc(C(=O)O)ccc2F)cc1
InChIInChI=1S/C16H16FNO3/c1-10(11-3-6-13(21-2)7-4-11)18-15-9-12(16(19)20)5-8-14(15)17/h3-10,18H,1-2H3,(H,19,20)
InChIKeyNNGPNYGWTICIFW-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-fluoro-4-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 66195091
4-fluoro-3-[1-(3-methoxyphenyl)ethylamino]benzoic acid
CID 43728194
3-[1-(4-cyanophenyl)ethylamino]-4-fluorobenzoic acid
CID 43728169
methyl 3-[1-(4-chlorophenyl)ethylamino]-4-fluorobenzoate
CID 43684447
2-fluoro-6-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 79516673
2-fluoro-5-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43727966
3-(1,1-difluoropropan-2-ylamino)-4-fluorobenzoic acid
CID 102868800
3-[1-(3-cyanophenyl)ethylamino]-4-fluorobenzoic acid
CID 43787606
2-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43322114
4-fluoro-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid
CID 43787604
2-[1-(4-methoxyphenyl)ethylcarbamoyl]terephthalic acid
CID 50876855
4-fluoro-3-[1-(4-methylsulfanylphenyl)ethylamino]benzamide
CID 43701049

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[1-(4-methoxyphenyl)ethylamino]benzoic acid?
The IUPAC name of 4-fluoro-3-[1-(4-methoxyphenyl)ethylamino]benzoic acid (CID 43728187) is 4-fluoro-3-[1-(4-methoxyphenyl)ethylamino]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[1-(4-methoxyphenyl)ethylamino]benzoic acid?
The canonical SMILES for 4-fluoro-3-[1-(4-methoxyphenyl)ethylamino]benzoic acid is COc1ccc(C(C)Nc2cc(C(=O)O)ccc2F)cc1.
What is the InChIKey of 4-fluoro-3-[1-(4-methoxyphenyl)ethylamino]benzoic acid?
The InChIKey is NNGPNYGWTICIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-10(11-3-6-13(21-2)7-4-11)18-15-9-12(16(19)20)5-8-14(15)17/h3-10,18H,1-2H3,(H,19,20).
What are the key properties of 4-fluoro-3-[1-(4-methoxyphenyl)ethylamino]benzoic acid?
4-fluoro-3-[1-(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-fluoro-3-[1-(4-methoxyphenyl)ethylamino]benzoic acid is sourced from PubChem (CID 43728187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).