2-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]benzoic acid

C17H18FNO2 — CID 104548693

IUPAC2-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]benzoic acid
SMILESCN(CCc1ccccc1C(=O)O)Cc1cccc(F)c1
InChIInChI=1S/C17H18FNO2/c1-19(12-13-5-4-7-15(18)11-13)10-9-14-6-2-3-8-16(14)17(20)21/h2-8,11H,9-10,12H2,1H3,(H,20,21)
InChIKeyRAMKBTRBORYZLY-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.20
Rot. Bonds6

About 2-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]benzoic acid

2-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]benzoic acid (PubChem CID 104548693) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is 2-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]benzoic acid
PubChem CID104548693
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Name2-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]benzoic acid
SMILESCN(CCc1ccccc1C(=O)O)Cc1cccc(F)c1
InChIInChI=1S/C17H18FNO2/c1-19(12-13-5-4-7-15(18)11-13)10-9-14-6-2-3-8-16(14)17(20)21/h2-8,11H,9-10,12H2,1H3,(H,20,21)
InChIKeyRAMKBTRBORYZLY-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-fluoro-3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 107119523
2-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486668
5-fluoro-2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 63289360
2-[2-[methyl-[(2-methylphenyl)methyl]amino]ethyl]benzoic acid
CID 104548755
2-[2-[methyl(propyl)amino]ethyl]benzoic acid
CID 104548831
3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486667
3-[[(3-chlorophenyl)methyl-methylamino]methyl]-2-fluorobenzoic acid
CID 107119400
2-fluoro-4-[(3-fluorophenyl)methyl-methylamino]benzoic acid
CID 115485286
2-amino-6-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 104824281
2-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzoic acid
CID 104548782
3-[[(3-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid
CID 63639033
2-[2-[(5-ethylfuran-2-yl)methyl-methylamino]ethyl]benzoic acid
CID 104548913

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]benzoic acid (CID 104548693) is 2-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]benzoic acid is CN(CCc1ccccc1C(=O)O)Cc1cccc(F)c1.
What is the InChIKey of 2-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]benzoic acid?
The InChIKey is RAMKBTRBORYZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-19(12-13-5-4-7-15(18)11-13)10-9-14-6-2-3-8-16(14)17(20)21/h2-8,11H,9-10,12H2,1H3,(H,20,21).
What are the key properties of 2-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]benzoic acid?
2-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]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-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]benzoic acid is sourced from PubChem (CID 104548693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).