2-fluoro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzoic acid

C16H15F2NO2 — CID 106699898

IUPAC2-fluoro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzoic acid
SMILESCC(NCc1ccc(C(=O)O)c(F)c1)c1cccc(F)c1
InChIInChI=1S/C16H15F2NO2/c1-10(12-3-2-4-13(17)8-12)19-9-11-5-6-14(16(20)21)15(18)7-11/h2-8,10,19H,9H2,1H3,(H,20,21)
InChIKeySBLLVXKRAFDIDO-UHFFFAOYSA-N
MW291.30 g/mol
LogP3.51
Rot. Bonds5

About 2-fluoro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzoic acid

2-fluoro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzoic acid (PubChem CID 106699898) has the molecular formula C16H15F2NO2 and a molecular weight of 291.30 g/mol. Its IUPAC name is 2-fluoro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzoic acid
PubChem CID106699898
Molecular FormulaC16H15F2NO2
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name2-fluoro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzoic acid
SMILESCC(NCc1ccc(C(=O)O)c(F)c1)c1cccc(F)c1
InChIInChI=1S/C16H15F2NO2/c1-10(12-3-2-4-13(17)8-12)19-9-11-5-6-14(16(20)21)15(18)7-11/h2-8,10,19H,9H2,1H3,(H,20,21)
InChIKeySBLLVXKRAFDIDO-UHFFFAOYSA-N
XLogP3.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid
CID 106700279
(1S)-N-[(3,4-difluorophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 28682654
3-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid
CID 103258711
2-fluoro-4-[(1-pyridin-3-ylethylamino)methyl]benzoic acid
CID 106699718
(1S)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 81436844
2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid
CID 103258765
4-[[1-(3-fluorophenyl)ethylamino]methyl]benzene-1,2-diol
CID 43182676
(1S)-N-[(4-fluoro-3-methylphenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 81365762
4-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-N-methylbenzamide
CID 28620365
methyl 4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoate
CID 28682924
2-fluoro-4-[[(3-fluorophenyl)methylamino]methyl]benzoic acid
CID 106699660
4-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid
CID 103258737

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzoic acid (CID 106699898) is 2-fluoro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzoic acid is CC(NCc1ccc(C(=O)O)c(F)c1)c1cccc(F)c1.
What is the InChIKey of 2-fluoro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzoic acid?
The InChIKey is SBLLVXKRAFDIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO2/c1-10(12-3-2-4-13(17)8-12)19-9-11-5-6-14(16(20)21)15(18)7-11/h2-8,10,19H,9H2,1H3,(H,20,21).
What are the key properties of 2-fluoro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzoic acid?
2-fluoro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzoic acid has a molecular weight of 291.30 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzoic acid is sourced from PubChem (CID 106699898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).