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

C16H15F2NO2 — CID 63289360

IUPAC5-fluoro-2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
SMILESCN(Cc1cccc(F)c1)Cc1ccc(F)cc1C(=O)O
InChIInChI=1S/C16H15F2NO2/c1-19(9-11-3-2-4-13(17)7-11)10-12-5-6-14(18)8-15(12)16(20)21/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyNURDPQFJMVCZPT-UHFFFAOYSA-N
MW291.30 g/mol
LogP3.30
Rot. Bonds5

About 5-fluoro-2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid

5-fluoro-2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid (PubChem CID 63289360) has the molecular formula C16H15F2NO2 and a molecular weight of 291.30 g/mol. Its IUPAC name is 5-fluoro-2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
PubChem CID63289360
Molecular FormulaC16H15F2NO2
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name5-fluoro-2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
SMILESCN(Cc1cccc(F)c1)Cc1ccc(F)cc1C(=O)O
InChIInChI=1S/C16H15F2NO2/c1-19(9-11-3-2-4-13(17)7-11)10-12-5-6-14(18)8-15(12)16(20)21/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyNURDPQFJMVCZPT-UHFFFAOYSA-N
XLogP3.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(3-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid
CID 63639033
2-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]benzoic acid
CID 104548693
2-amino-6-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 104824281
2-fluoro-4-[(3-fluorophenyl)methyl-methylamino]benzoic acid
CID 115485286
2-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]-5-fluorobenzoic acid
CID 105418433
3-amino-4-[[(3-fluorophenyl)methyl-methylamino]methyl]benzamide
CID 43375822
3-[[(3-chlorophenyl)methyl-methylamino]methyl]-2-fluorobenzoic acid
CID 107119400
5-[[(3-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid
CID 63377918
1-(4-fluorophenyl)-2-[(3-fluorophenyl)methyl-methylamino]ethanone
CID 60650449
5-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid
CID 63292654
4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid
CID 43364770
3-[(3-fluorophenyl)methyl-methylamino]pyridazine-4-carboxylic acid
CID 80517596

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid?
The IUPAC name of 5-fluoro-2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid (CID 63289360) is 5-fluoro-2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid?
The canonical SMILES for 5-fluoro-2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid is CN(Cc1cccc(F)c1)Cc1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid?
The InChIKey is NURDPQFJMVCZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO2/c1-19(9-11-3-2-4-13(17)7-11)10-12-5-6-14(18)8-15(12)16(20)21/h2-8H,9-10H2,1H3,(H,20,21).
What are the key properties of 5-fluoro-2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid?
5-fluoro-2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid has a molecular weight of 291.30 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 63289360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).