2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid

C16H16FNO2 — CID 103258765

IUPAC2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid
SMILESC[C@H](NCc1ccccc1C(=O)O)c1cccc(F)c1
InChIInChI=1S/C16H16FNO2/c1-11(12-6-4-7-14(17)9-12)18-10-13-5-2-3-8-15(13)16(19)20/h2-9,11,18H,10H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeySHMZBHLVJPMPJL-NSHDSACASA-N
MW273.31 g/mol
LogP3.37
Rot. Bonds5

About 2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid

2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid (PubChem CID 103258765) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid
PubChem CID103258765
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid
SMILESC[C@H](NCc1ccccc1C(=O)O)c1cccc(F)c1
InChIInChI=1S/C16H16FNO2/c1-11(12-6-4-7-14(17)9-12)18-10-13-5-2-3-8-15(13)16(19)20/h2-9,11,18H,10H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeySHMZBHLVJPMPJL-NSHDSACASA-N
XLogP3.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzoic acid
CID 106699898
3-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid
CID 103258711
2-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid
CID 103258886
4-[[1-(3-fluorophenyl)ethylamino]methyl]benzene-1,3-diol
CID 43205914
5-[[1-(3-fluorophenyl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630989
4-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid
CID 103258737
2-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]-6-methylphenol
CID 103940654
(1S)-N-[(2,3-dimethylphenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 81365032
4-fluoro-2-[[1-(3-fluorophenyl)ethylamino]methyl]phenol
CID 103947979
N-[(2,3-dichlorophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 43080559
4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzene-1,2,3-triol
CID 107730910
3-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-2-phenylpropanoic acid
CID 81351937

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid?
The IUPAC name of 2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid (CID 103258765) is 2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid is C[C@H](NCc1ccccc1C(=O)O)c1cccc(F)c1.
What is the InChIKey of 2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid?
The InChIKey is SHMZBHLVJPMPJL-NSHDSACASA-N. The full InChI is InChI=1S/C16H16FNO2/c1-11(12-6-4-7-14(17)9-12)18-10-13-5-2-3-8-15(13)16(19)20/h2-9,11,18H,10H2,1H3,(H,19,20)/t11-/m0/s1.
What are the key properties of 2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid?
2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid has a molecular weight of 273.31 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 103258765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).