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

C16H16FNO3 — CID 43728194

IUPAC4-fluoro-3-[1-(3-methoxyphenyl)ethylamino]benzoic acid
SMILESCOc1cccc(C(C)Nc2cc(C(=O)O)ccc2F)c1
InChIInChI=1S/C16H16FNO3/c1-10(11-4-3-5-13(8-11)21-2)18-15-9-12(16(19)20)6-7-14(15)17/h3-10,18H,1-2H3,(H,19,20)
InChIKeySMTGORSRDNWVGB-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.71
Rot. Bonds5

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

4-fluoro-3-[1-(3-methoxyphenyl)ethylamino]benzoic acid (PubChem CID 43728194) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is 4-fluoro-3-[1-(3-methoxyphenyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[1-(3-methoxyphenyl)ethylamino]benzoic acid
PubChem CID43728194
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Name4-fluoro-3-[1-(3-methoxyphenyl)ethylamino]benzoic acid
SMILESCOc1cccc(C(C)Nc2cc(C(=O)O)ccc2F)c1
InChIInChI=1S/C16H16FNO3/c1-10(11-4-3-5-13(8-11)21-2)18-15-9-12(16(19)20)6-7-14(15)17/h3-10,18H,1-2H3,(H,19,20)
InChIKeySMTGORSRDNWVGB-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-3-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43728187
2-fluoro-N-[1-(3-methoxyphenyl)ethyl]-5-methylaniline
CID 43122780
3-[1-(3-cyanophenyl)ethylamino]-4-fluorobenzoic acid
CID 43787606
3-fluoro-4-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 66195091
4-bromo-2,5-difluoro-N-[1-(3-methoxyphenyl)ethyl]aniline
CID 107609316
4-fluoro-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid
CID 43787604
2,6-difluoro-N-[1-(3-methoxyphenyl)ethyl]-3-methylaniline
CID 82818464
4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]benzoic acid
CID 81354482
3-[1-(4-cyanophenyl)ethylamino]-4-fluorobenzoic acid
CID 43728169
methyl 4-fluoro-3-(1-pyridin-3-ylethylamino)benzoate
CID 43684479
3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione
CID 57475519
methyl 3-[1-(4-chlorophenyl)ethylamino]-4-fluorobenzoate
CID 43684447

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[1-(3-methoxyphenyl)ethylamino]benzoic acid?
The IUPAC name of 4-fluoro-3-[1-(3-methoxyphenyl)ethylamino]benzoic acid (CID 43728194) is 4-fluoro-3-[1-(3-methoxyphenyl)ethylamino]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[1-(3-methoxyphenyl)ethylamino]benzoic acid?
The canonical SMILES for 4-fluoro-3-[1-(3-methoxyphenyl)ethylamino]benzoic acid is COc1cccc(C(C)Nc2cc(C(=O)O)ccc2F)c1.
What is the InChIKey of 4-fluoro-3-[1-(3-methoxyphenyl)ethylamino]benzoic acid?
The InChIKey is SMTGORSRDNWVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-10(11-4-3-5-13(8-11)21-2)18-15-9-12(16(19)20)6-7-14(15)17/h3-10,18H,1-2H3,(H,19,20).
What are the key properties of 4-fluoro-3-[1-(3-methoxyphenyl)ethylamino]benzoic acid?
4-fluoro-3-[1-(3-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-(3-methoxyphenyl)ethylamino]benzoic acid is sourced from PubChem (CID 43728194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).