2-fluoro-3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid

C17H18FNO2 — CID 107119523

IUPAC2-fluoro-3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
SMILESCN(CCc1ccccc1)Cc1cccc(C(=O)O)c1F
InChIInChI=1S/C17H18FNO2/c1-19(11-10-13-6-3-2-4-7-13)12-14-8-5-9-15(16(14)18)17(20)21/h2-9H,10-12H2,1H3,(H,20,21)
InChIKeySZXJIXQMSDQWAI-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.20
Rot. Bonds6

About 2-fluoro-3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid

2-fluoro-3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid (PubChem CID 107119523) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is 2-fluoro-3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
PubChem CID107119523
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Name2-fluoro-3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
SMILESCN(CCc1ccccc1)Cc1cccc(C(=O)O)c1F
InChIInChI=1S/C17H18FNO2/c1-19(11-10-13-6-3-2-4-7-13)12-14-8-5-9-15(16(14)18)17(20)21/h2-9H,10-12H2,1H3,(H,20,21)
InChIKeySZXJIXQMSDQWAI-UHFFFAOYSA-N
XLogP3.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486668
N-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-2-phenylethanamine
CID 107113490
3-[[(3-chlorophenyl)methyl-methylamino]methyl]-2-fluorobenzoic acid
CID 107119400
2-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]benzoic acid
CID 104548693
2-fluoro-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoic acid
CID 107119366
2-fluoro-3-[(N-methylanilino)methyl]benzoic acid
CID 107119323
[2-[[methyl(2-phenylethyl)amino]methyl]phenyl]boronic acid
CID 65488036
2-[2-[methyl-[(2-methylphenyl)methyl]amino]ethyl]benzoic acid
CID 104548755
2-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzoic acid
CID 107119509
3-[[methyl(2-phenylethyl)amino]methyl]thiophene-2-carboxylic acid
CID 65488572
2-[[methyl(2-phenylethyl)amino]methyl]aniline
CID 23507547
3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486667

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid?
The IUPAC name of 2-fluoro-3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid (CID 107119523) is 2-fluoro-3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid?
The canonical SMILES for 2-fluoro-3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid is CN(CCc1ccccc1)Cc1cccc(C(=O)O)c1F.
What is the InChIKey of 2-fluoro-3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid?
The InChIKey is SZXJIXQMSDQWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-19(11-10-13-6-3-2-4-7-13)12-14-8-5-9-15(16(14)18)17(20)21/h2-9H,10-12H2,1H3,(H,20,21).
What are the key properties of 2-fluoro-3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid?
2-fluoro-3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid has a molecular weight of 287.33 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 107119523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).