2-[3-[1-(4-fluorophenyl)-5-(trifluoromethyl)-3H-2-benzofuran-1-yl]propyl-methylamino]propanoic acid

C22H23F4NO3 — CID 11166179

IUPAC2-[3-[1-(4-fluorophenyl)-5-(trifluoromethyl)-3H-2-benzofuran-1-yl]propyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)CCCC1(c2ccc(F)cc2)OCc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C22H23F4NO3/c1-14(20(28)29)27(2)11-3-10-21(16-4-7-18(23)8-5-16)19-9-6-17(22(24,25)26)12-15(19)13-30-21/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,28,29)
InChIKeyUAUWLEHSOZBEQW-UHFFFAOYSA-N
MW425.42 g/mol
LogP4.80
Rot. Bonds7

About 2-[3-[1-(4-fluorophenyl)-5-(trifluoromethyl)-3H-2-benzofuran-1-yl]propyl-methylamino]propanoic acid

2-[3-[1-(4-fluorophenyl)-5-(trifluoromethyl)-3H-2-benzofuran-1-yl]propyl-methylamino]propanoic acid (PubChem CID 11166179) has the molecular formula C22H23F4NO3 and a molecular weight of 425.42 g/mol. Its IUPAC name is 2-[3-[1-(4-fluorophenyl)-5-(trifluoromethyl)-3H-2-benzofuran-1-yl]propyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[3-[1-(4-fluorophenyl)-5-(trifluoromethyl)-3H-2-benzofuran-1-yl]propyl-methylamino]propanoic acid
PubChem CID11166179
Molecular FormulaC22H23F4NO3
Molecular Weight425.42 g/mol
Exact Mass425.16
IUPAC Name2-[3-[1-(4-fluorophenyl)-5-(trifluoromethyl)-3H-2-benzofuran-1-yl]propyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)CCCC1(c2ccc(F)cc2)OCc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C22H23F4NO3/c1-14(20(28)29)27(2)11-3-10-21(16-4-7-18(23)8-5-16)19-9-6-17(22(24,25)26)12-15(19)13-30-21/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,28,29)
InChIKeyUAUWLEHSOZBEQW-UHFFFAOYSA-N
XLogP4.80
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(4-fluorophenyl)-5-(trifluoromethyl)-3H-2-benzofuran-1-yl]propyl-methylamino]propanoic acid?
The IUPAC name of 2-[3-[1-(4-fluorophenyl)-5-(trifluoromethyl)-3H-2-benzofuran-1-yl]propyl-methylamino]propanoic acid (CID 11166179) is 2-[3-[1-(4-fluorophenyl)-5-(trifluoromethyl)-3H-2-benzofuran-1-yl]propyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[3-[1-(4-fluorophenyl)-5-(trifluoromethyl)-3H-2-benzofuran-1-yl]propyl-methylamino]propanoic acid?
The canonical SMILES for 2-[3-[1-(4-fluorophenyl)-5-(trifluoromethyl)-3H-2-benzofuran-1-yl]propyl-methylamino]propanoic acid is CC(C(=O)O)N(C)CCCC1(c2ccc(F)cc2)OCc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2-[3-[1-(4-fluorophenyl)-5-(trifluoromethyl)-3H-2-benzofuran-1-yl]propyl-methylamino]propanoic acid?
The InChIKey is UAUWLEHSOZBEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4NO3/c1-14(20(28)29)27(2)11-3-10-21(16-4-7-18(23)8-5-16)19-9-6-17(22(24,25)26)12-15(19)13-30-21/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,28,29).
What are the key properties of 2-[3-[1-(4-fluorophenyl)-5-(trifluoromethyl)-3H-2-benzofuran-1-yl]propyl-methylamino]propanoic acid?
2-[3-[1-(4-fluorophenyl)-5-(trifluoromethyl)-3H-2-benzofuran-1-yl]propyl-methylamino]propanoic acid has a molecular weight of 425.42 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(4-fluorophenyl)-5-(trifluoromethyl)-3H-2-benzofuran-1-yl]propyl-methylamino]propanoic acid is sourced from PubChem (CID 11166179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).