4-fluoro-3-[[2-(2-methylphenyl)ethylamino]methyl]benzoic acid

C17H18FNO2 — CID 107453066

IUPAC4-fluoro-3-[[2-(2-methylphenyl)ethylamino]methyl]benzoic acid
SMILESCc1ccccc1CCNCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C17H18FNO2/c1-12-4-2-3-5-13(12)8-9-19-11-15-10-14(17(20)21)6-7-16(15)18/h2-7,10,19H,8-9,11H2,1H3,(H,20,21)
InChIKeyVYTVHNAQNOBBIG-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.16
Rot. Bonds6

About 4-fluoro-3-[[2-(2-methylphenyl)ethylamino]methyl]benzoic acid

4-fluoro-3-[[2-(2-methylphenyl)ethylamino]methyl]benzoic acid (PubChem CID 107453066) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is 4-fluoro-3-[[2-(2-methylphenyl)ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[[2-(2-methylphenyl)ethylamino]methyl]benzoic acid
PubChem CID107453066
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Name4-fluoro-3-[[2-(2-methylphenyl)ethylamino]methyl]benzoic acid
SMILESCc1ccccc1CCNCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C17H18FNO2/c1-12-4-2-3-5-13(12)8-9-19-11-15-10-14(17(20)21)6-7-16(15)18/h2-7,10,19H,8-9,11H2,1H3,(H,20,21)
InChIKeyVYTVHNAQNOBBIG-UHFFFAOYSA-N
XLogP3.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(benzylamino)methyl]-4-fluorobenzoic acid
CID 68881519
3-[(2,6-dimethylanilino)methyl]-4-fluorobenzoic acid
CID 107452793
4-fluoro-3-[(2-fluoro-6-methylanilino)methyl]benzoic acid
CID 107453378
2-[2-[(2-fluorophenyl)methylamino]ethyl]benzoic acid
CID 104546813
3-[(2,3-dimethylanilino)methyl]-4-fluorobenzoic acid
CID 107452422
4-fluoro-3-[(4-hydroxypentylamino)methyl]benzoic acid
CID 114148481
4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzoic acid
CID 107453302
3-[[2-(cyclopenten-1-yl)ethylamino]methyl]-4-fluorobenzoic acid
CID 106178055
3-[[3-(diethylamino)propylamino]methyl]-4-fluorobenzoic acid
CID 107452413
4-fluoro-3-[(2-methylphenyl)methylsulfanyl]benzoic acid
CID 80557072
N-[(4-bromo-2-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 78910576
N-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 112652160

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[2-(2-methylphenyl)ethylamino]methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[[2-(2-methylphenyl)ethylamino]methyl]benzoic acid (CID 107453066) is 4-fluoro-3-[[2-(2-methylphenyl)ethylamino]methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[[2-(2-methylphenyl)ethylamino]methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[[2-(2-methylphenyl)ethylamino]methyl]benzoic acid is Cc1ccccc1CCNCc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[[2-(2-methylphenyl)ethylamino]methyl]benzoic acid?
The InChIKey is VYTVHNAQNOBBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-12-4-2-3-5-13(12)8-9-19-11-15-10-14(17(20)21)6-7-16(15)18/h2-7,10,19H,8-9,11H2,1H3,(H,20,21).
What are the key properties of 4-fluoro-3-[[2-(2-methylphenyl)ethylamino]methyl]benzoic acid?
4-fluoro-3-[[2-(2-methylphenyl)ethylamino]methyl]benzoic acid has a molecular weight of 287.33 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[2-(2-methylphenyl)ethylamino]methyl]benzoic acid is sourced from PubChem (CID 107453066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).