2-fluoro-5-[1-(4-methoxyphenyl)ethylamino]benzoic acid

C16H16FNO3 — CID 43727966

IUPAC2-fluoro-5-[1-(4-methoxyphenyl)ethylamino]benzoic acid
SMILESCOc1ccc(C(C)Nc2ccc(F)c(C(=O)O)c2)cc1
InChIInChI=1S/C16H16FNO3/c1-10(11-3-6-13(21-2)7-4-11)18-12-5-8-15(17)14(9-12)16(19)20/h3-10,18H,1-2H3,(H,19,20)
InChIKeyRPNLVKDCGDFKEZ-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.71
Rot. Bonds5

About 2-fluoro-5-[1-(4-methoxyphenyl)ethylamino]benzoic acid

2-fluoro-5-[1-(4-methoxyphenyl)ethylamino]benzoic acid (PubChem CID 43727966) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is 2-fluoro-5-[1-(4-methoxyphenyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[1-(4-methoxyphenyl)ethylamino]benzoic acid
PubChem CID43727966
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Name2-fluoro-5-[1-(4-methoxyphenyl)ethylamino]benzoic acid
SMILESCOc1ccc(C(C)Nc2ccc(F)c(C(=O)O)c2)cc1
InChIInChI=1S/C16H16FNO3/c1-10(11-3-6-13(21-2)7-4-11)18-12-5-8-15(17)14(9-12)16(19)20/h3-10,18H,1-2H3,(H,19,20)
InChIKeyRPNLVKDCGDFKEZ-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

2-amino-5-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 66195282
2-chloro-5-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43736310
2-bromo-4-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 107282164
4-fluoro-3-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43728187
3-fluoro-4-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 66195091
2-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43322114
2-fluoro-6-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 79516673
3-fluoro-2-[1-(4-methoxyphenyl)ethylamino]pyridine-4-carboxylic acid
CID 105382448
4-[1-(2-fluoro-4-methoxyphenyl)ethylamino]benzoic acid
CID 43774339
5-[1-(2,5-dihydroxyphenyl)ethylamino]-2-fluorobenzoic acid
CID 43727942
2-fluoro-5-(3-methoxyanilino)benzoic acid
CID 82537034
[3-[1-(4-methoxyphenyl)ethylamino]phenyl]urea
CID 43744617

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[1-(4-methoxyphenyl)ethylamino]benzoic acid?
The IUPAC name of 2-fluoro-5-[1-(4-methoxyphenyl)ethylamino]benzoic acid (CID 43727966) is 2-fluoro-5-[1-(4-methoxyphenyl)ethylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[1-(4-methoxyphenyl)ethylamino]benzoic acid?
The canonical SMILES for 2-fluoro-5-[1-(4-methoxyphenyl)ethylamino]benzoic acid is COc1ccc(C(C)Nc2ccc(F)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-fluoro-5-[1-(4-methoxyphenyl)ethylamino]benzoic acid?
The InChIKey is RPNLVKDCGDFKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-10(11-3-6-13(21-2)7-4-11)18-12-5-8-15(17)14(9-12)16(19)20/h3-10,18H,1-2H3,(H,19,20).
What are the key properties of 2-fluoro-5-[1-(4-methoxyphenyl)ethylamino]benzoic acid?
2-fluoro-5-[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 2-fluoro-5-[1-(4-methoxyphenyl)ethylamino]benzoic acid is sourced from PubChem (CID 43727966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).