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

C16H16FNO2 — CID 103258711

IUPAC3-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid
SMILESC[C@@H](NCc1cccc(C(=O)O)c1)c1cccc(F)c1
InChIInChI=1S/C16H16FNO2/c1-11(13-5-3-7-15(17)9-13)18-10-12-4-2-6-14(8-12)16(19)20/h2-9,11,18H,10H2,1H3,(H,19,20)/t11-/m1/s1
InChIKeyHLSLRNYRHLMINU-LLVKDONJSA-N
MW273.31 g/mol
LogP3.37
Rot. Bonds5

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

3-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid (PubChem CID 103258711) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is 3-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid
PubChem CID103258711
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name3-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid
SMILESC[C@@H](NCc1cccc(C(=O)O)c1)c1cccc(F)c1
InChIInChI=1S/C16H16FNO2/c1-11(13-5-3-7-15(17)9-13)18-10-12-4-2-6-14(8-12)16(19)20/h2-9,11,18H,10H2,1H3,(H,19,20)/t11-/m1/s1
InChIKeyHLSLRNYRHLMINU-LLVKDONJSA-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

3-[[1-(3-bromophenyl)ethylamino]methyl]benzoic acid
CID 103241329
2-fluoro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzoic acid
CID 106699898
3-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid
CID 103258914
2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid
CID 103258765
4-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-N-methylbenzamide
CID 28620365
methyl 4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoate
CID 28682924
4-[[1-(3-fluorophenyl)ethylamino]methyl]benzene-1,2-diol
CID 43182676
3-[[[(1S)-1-phenylethyl]amino]methyl]benzamide
CID 28564891
(1S)-N-[(3,4-difluorophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 28682654
1-(3-chlorophenyl)-N-[(3-fluorophenyl)methyl]ethanamine
CID 43181407
(1S)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 81436844
(1S)-N-[(4-fluoro-3-methylphenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 81365762

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid (CID 103258711) is 3-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid is C[C@@H](NCc1cccc(C(=O)O)c1)c1cccc(F)c1.
What is the InChIKey of 3-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid?
The InChIKey is HLSLRNYRHLMINU-LLVKDONJSA-N. The full InChI is InChI=1S/C16H16FNO2/c1-11(13-5-3-7-15(17)9-13)18-10-12-4-2-6-14(8-12)16(19)20/h2-9,11,18H,10H2,1H3,(H,19,20)/t11-/m1/s1.
What are the key properties of 3-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid?
3-[[[(1R)-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 3-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 103258711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).