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

C17H18FNO2 — CID 106699049

IUPAC2-fluoro-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
SMILESCc1ccc(CN(C)Cc2ccc(C(=O)O)c(F)c2)cc1
InChIInChI=1S/C17H18FNO2/c1-12-3-5-13(6-4-12)10-19(2)11-14-7-8-15(17(20)21)16(18)9-14/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyJPOXDTBREJCTQB-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.46
Rot. Bonds5

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

2-fluoro-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid (PubChem CID 106699049) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is 2-fluoro-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
PubChem CID106699049
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Name2-fluoro-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
SMILESCc1ccc(CN(C)Cc2ccc(C(=O)O)c(F)c2)cc1
InChIInChI=1S/C17H18FNO2/c1-12-3-5-13(6-4-12)10-19(2)11-14-7-8-15(17(20)21)16(18)9-14/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyJPOXDTBREJCTQB-UHFFFAOYSA-N
XLogP3.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-4-[[methyl(propyl)amino]methyl]benzoic acid
CID 106699067
4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluorobenzoic acid
CID 106699183
2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 43473283
2-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 106699088
4-[[(4-bromo-3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 81441486
2,3-difluoro-4-[methyl-[(4-methylphenyl)methyl]amino]benzoic acid
CID 107935577
2-fluoro-4-[[methyl(oxan-2-ylmethyl)amino]methyl]benzoic acid
CID 106699147
3-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 114485374
5-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carboxylic acid
CID 62274485
4-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-2-fluorobenzoic acid
CID 106699219
4-[[carboxymethyl(methyl)amino]methyl]phthalic acid
CID 122189594
4-[[ethyl(2-ethylbutyl)amino]methyl]-2-fluorobenzoic acid
CID 106699154

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid (CID 106699049) is 2-fluoro-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid is Cc1ccc(CN(C)Cc2ccc(C(=O)O)c(F)c2)cc1.
What is the InChIKey of 2-fluoro-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid?
The InChIKey is JPOXDTBREJCTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-12-3-5-13(6-4-12)10-19(2)11-14-7-8-15(17(20)21)16(18)9-14/h3-9H,10-11H2,1-2H3,(H,20,21).
What are the key properties of 2-fluoro-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid?
2-fluoro-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid has a molecular weight of 287.33 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 106699049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).