2-fluoro-6-[1-(4-methoxyphenyl)ethylamino]benzoic acid

C16H16FNO3 — CID 79516673

IUPAC2-fluoro-6-[1-(4-methoxyphenyl)ethylamino]benzoic acid
SMILESCOc1ccc(C(C)Nc2cccc(F)c2C(=O)O)cc1
InChIInChI=1S/C16H16FNO3/c1-10(11-6-8-12(21-2)9-7-11)18-14-5-3-4-13(17)15(14)16(19)20/h3-10,18H,1-2H3,(H,19,20)
InChIKeyKVFNKZVFTVLDOR-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.71
Rot. Bonds5

About 2-fluoro-6-[1-(4-methoxyphenyl)ethylamino]benzoic acid

2-fluoro-6-[1-(4-methoxyphenyl)ethylamino]benzoic acid (PubChem CID 79516673) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is 2-fluoro-6-[1-(4-methoxyphenyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-[1-(4-methoxyphenyl)ethylamino]benzoic acid
PubChem CID79516673
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Name2-fluoro-6-[1-(4-methoxyphenyl)ethylamino]benzoic acid
SMILESCOc1ccc(C(C)Nc2cccc(F)c2C(=O)O)cc1
InChIInChI=1S/C16H16FNO3/c1-10(11-6-8-12(21-2)9-7-11)18-14-5-3-4-13(17)15(14)16(19)20/h3-10,18H,1-2H3,(H,19,20)
InChIKeyKVFNKZVFTVLDOR-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-fluoro-6-[1-(4-methoxyphenyl)ethylamino]benzenecarbothioamide
CID 79516644
2-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43322114
3-fluoro-4-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 66195091
4-fluoro-3-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43728187
2-fluoro-5-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43727966
2,3-difluoro-N-[1-(4-methoxyphenyl)ethyl]benzamide
CID 62865993
4-fluoro-3-[1-(3-methoxyphenyl)ethylamino]benzoic acid
CID 43728194
2-fluoro-6-(1-phenylethylamino)benzenecarbothioamide
CID 79513765
2-(1-ethoxypropan-2-ylamino)-6-fluorobenzoic acid
CID 79522042
2-fluoro-6-(1-phenylpropan-2-ylamino)benzoic acid
CID 79511012
4-bromo-2-fluoro-N-[1-(4-methoxyphenyl)ethyl]aniline
CID 43192619
2-bromo-6-[1-(3-fluorophenyl)ethylamino]benzoic acid
CID 114887985

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[1-(4-methoxyphenyl)ethylamino]benzoic acid?
The IUPAC name of 2-fluoro-6-[1-(4-methoxyphenyl)ethylamino]benzoic acid (CID 79516673) is 2-fluoro-6-[1-(4-methoxyphenyl)ethylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-6-[1-(4-methoxyphenyl)ethylamino]benzoic acid?
The canonical SMILES for 2-fluoro-6-[1-(4-methoxyphenyl)ethylamino]benzoic acid is COc1ccc(C(C)Nc2cccc(F)c2C(=O)O)cc1.
What is the InChIKey of 2-fluoro-6-[1-(4-methoxyphenyl)ethylamino]benzoic acid?
The InChIKey is KVFNKZVFTVLDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-10(11-6-8-12(21-2)9-7-11)18-14-5-3-4-13(17)15(14)16(19)20/h3-10,18H,1-2H3,(H,19,20).
What are the key properties of 2-fluoro-6-[1-(4-methoxyphenyl)ethylamino]benzoic acid?
2-fluoro-6-[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-6-[1-(4-methoxyphenyl)ethylamino]benzoic acid is sourced from PubChem (CID 79516673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).