2-[4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenyl]acetic acid

C17H18FNO2 — CID 103257154

IUPAC2-[4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenyl]acetic acid
SMILESC[C@H](NCc1ccc(CC(=O)O)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H18FNO2/c1-12(15-6-8-16(18)9-7-15)19-11-14-4-2-13(3-5-14)10-17(20)21/h2-9,12,19H,10-11H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyZTSWUMSNXAABPT-LBPRGKRZSA-N
MW287.33 g/mol
LogP3.30
Rot. Bonds6

About 2-[4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenyl]acetic acid

2-[4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenyl]acetic acid (PubChem CID 103257154) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is 2-[4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenyl]acetic acid
PubChem CID103257154
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Name2-[4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenyl]acetic acid
SMILESC[C@H](NCc1ccc(CC(=O)O)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H18FNO2/c1-12(15-6-8-16(18)9-7-15)19-11-14-4-2-13(3-5-14)10-17(20)21/h2-9,12,19H,10-11H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyZTSWUMSNXAABPT-LBPRGKRZSA-N
XLogP3.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]phenyl]acetic acid
CID 103258913
4-[1-[(4-fluorophenyl)methylamino]ethyl]phenol
CID 43194830
N-[(4-fluorophenyl)methyl]-1-phenylethanamine
CID 2758971
N-[(4-ethylphenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 43078764
2-[5-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]thiophen-2-yl]acetic acid
CID 82885615
(1R)-N-[(4-bromophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 28622733
(1S)-1-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 28623639
2-(4-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 4878219
(1R)-1-(4-fluorophenyl)-N-[(4-trimethylsilylphenyl)methyl]ethanamine
CID 103437945
(1S)-1-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)ethanamine
CID 28669780
3-[1-(4-fluorophenyl)ethylamino]propanoic acid
CID 43087255
(3S)-3-[(4-fluorophenyl)methylamino]butanoic acid
CID 69228997

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenyl]acetic acid (CID 103257154) is 2-[4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenyl]acetic acid is C[C@H](NCc1ccc(CC(=O)O)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-[4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenyl]acetic acid?
The InChIKey is ZTSWUMSNXAABPT-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-12(15-6-8-16(18)9-7-15)19-11-14-4-2-13(3-5-14)10-17(20)21/h2-9,12,19H,10-11H2,1H3,(H,20,21)/t12-/m0/s1.
What are the key properties of 2-[4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenyl]acetic acid?
2-[4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenyl]acetic acid has a molecular weight of 287.33 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 103257154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).