2-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]acetic acid

C13H12FNO2S — CID 61102279

IUPAC2-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]acetic acid
SMILESO=C(O)CNCc1ccc(F)c(-c2cccs2)c1
InChIInChI=1S/C13H12FNO2S/c14-11-4-3-9(7-15-8-13(16)17)6-10(11)12-2-1-5-18-12/h1-6,15H,7-8H2,(H,16,17)
InChIKeyCADIWLQBUBJADU-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.73
Rot. Bonds5

About 2-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]acetic acid

2-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]acetic acid (PubChem CID 61102279) has the molecular formula C13H12FNO2S and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]acetic acid
PubChem CID61102279
Molecular FormulaC13H12FNO2S
Molecular Weight265.31 g/mol
Exact Mass265.06
IUPAC Name2-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]acetic acid
SMILESO=C(O)CNCc1ccc(F)c(-c2cccs2)c1
InChIInChI=1S/C13H12FNO2S/c14-11-4-3-9(7-15-8-13(16)17)6-10(11)12-2-1-5-18-12/h1-6,15H,7-8H2,(H,16,17)
InChIKeyCADIWLQBUBJADU-UHFFFAOYSA-N
XLogP2.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

({[Benzyl(thien-2-ylmethyl)amino]-carbonothioyl}amino)acetic acid
CID 776647
Pinacol 5-[(carboxymethylamino)methyl]benzo[b]thiophen-2-ylboronate
CID 23655689
2-Thenylamine, N-(alpha-methylphenethyl)-, acetate, (+)-
CID 121570
N1-(4-fluorobenzyl)-N2-(thiophen-3-ylmethyl)oxalamide
CID 25868765
2-((r)-2-Methyl-4-((r)-thiophen-2-yl(3-(trifluoromethyl)phenyl)methyl)-piperazin-1-yl)acetic acid
CID 25063653
2-[2-methyl-4-[(R)-thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
CID 25063652
2-[(2S)-2-methyl-4-[(R)-thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
CID 25063654
(2S)-3-phenyl-2-[[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]propanoic acid
CID 57970383
(2R)-3-benzylsulfanyl-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]propanoic acid
CID 68862873
(2R)-3-benzylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]propanoic acid
CID 68862874
2-[(2R)-2-methyl-4-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
CID 68928001
2-[2-Methyl-4-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
CID 68929606

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]acetic acid?
The IUPAC name of 2-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]acetic acid (CID 61102279) is 2-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]acetic acid.
What is the SMILES notation for 2-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]acetic acid?
The canonical SMILES for 2-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]acetic acid is O=C(O)CNCc1ccc(F)c(-c2cccs2)c1.
What is the InChIKey of 2-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]acetic acid?
The InChIKey is CADIWLQBUBJADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2S/c14-11-4-3-9(7-15-8-13(16)17)6-10(11)12-2-1-5-18-12/h1-6,15H,7-8H2,(H,16,17).
What are the key properties of 2-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]acetic acid?
2-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]acetic acid has a molecular weight of 265.31 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]acetic acid is sourced from PubChem (CID 61102279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).