2-[5-[[1-(2,5-difluorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid

C15H15F2NO2S — CID 82886720

IUPAC2-[5-[[1-(2,5-difluorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid
SMILESCC(NCc1ccc(CC(=O)O)s1)c1cc(F)ccc1F
InChIInChI=1S/C15H15F2NO2S/c1-9(13-6-10(16)2-5-14(13)17)18-8-12-4-3-11(21-12)7-15(19)20/h2-6,9,18H,7-8H2,1H3,(H,19,20)
InChIKeyBRWCRQYVMAYCQZ-UHFFFAOYSA-N
MW311.35 g/mol
LogP3.50
Rot. Bonds6

About 2-[5-[[1-(2,5-difluorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid

2-[5-[[1-(2,5-difluorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid (PubChem CID 82886720) has the molecular formula C15H15F2NO2S and a molecular weight of 311.35 g/mol. Its IUPAC name is 2-[5-[[1-(2,5-difluorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[1-(2,5-difluorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid
PubChem CID82886720
Molecular FormulaC15H15F2NO2S
Molecular Weight311.35 g/mol
Exact Mass311.08
IUPAC Name2-[5-[[1-(2,5-difluorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid
SMILESCC(NCc1ccc(CC(=O)O)s1)c1cc(F)ccc1F
InChIInChI=1S/C15H15F2NO2S/c1-9(13-6-10(16)2-5-14(13)17)18-8-12-4-3-11(21-12)7-15(19)20/h2-6,9,18H,7-8H2,1H3,(H,19,20)
InChIKeyBRWCRQYVMAYCQZ-UHFFFAOYSA-N
XLogP3.50
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]thiophen-2-yl]acetic acid
CID 82885615
2-[5-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]thiophen-2-yl]acetic acid
CID 82894802
2-[5-[[(2,5-difluorophenyl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82894885
1-(2,5-difluorophenyl)-N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43674183
5-[[1-(2,5-difluorophenyl)ethylamino]methyl]thiophene-3-carboxamide
CID 79613665
5-[[1-(2,5-difluorophenyl)ethylamino]methyl]furan-3-carboxylic acid
CID 104608254
2-[1-(2,5-difluorophenyl)ethylamino]acetamide
CID 16773661
1-(2,5-difluorophenyl)-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 103943659
2-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophen-2-yl]acetic acid
CID 82893950
2-[5-[(5-hydroxypentan-2-ylamino)methyl]thiophen-2-yl]acetic acid
CID 82888365
4-[[1-(2,5-difluorophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380489
N-[(2-bromo-5-fluorophenyl)methyl]-1-(2,5-difluorophenyl)ethanamine
CID 61016312

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[1-(2,5-difluorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[[1-(2,5-difluorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid (CID 82886720) is 2-[5-[[1-(2,5-difluorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[1-(2,5-difluorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[1-(2,5-difluorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid is CC(NCc1ccc(CC(=O)O)s1)c1cc(F)ccc1F.
What is the InChIKey of 2-[5-[[1-(2,5-difluorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid?
The InChIKey is BRWCRQYVMAYCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO2S/c1-9(13-6-10(16)2-5-14(13)17)18-8-12-4-3-11(21-12)7-15(19)20/h2-6,9,18H,7-8H2,1H3,(H,19,20).
What are the key properties of 2-[5-[[1-(2,5-difluorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid?
2-[5-[[1-(2,5-difluorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid has a molecular weight of 311.35 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[1-(2,5-difluorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 82886720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).