2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid

C25H19F4NO4 — CID 139559977

IUPAC2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3c(C(F)(F)F)coc23)c1F
InChIInChI=1S/C25H19F4NO4/c26-23-16(11-30)5-3-6-17(23)18-8-14(9-19-20(25(27,28)29)13-34-24(18)19)12-33-21-7-2-1-4-15(21)10-22(31)32/h1-9,13H,10-12,30H2,(H,31,32)
InChIKeyLUMDGPITHLMRJE-UHFFFAOYSA-N
MW473.42 g/mol
LogP5.92
Rot. Bonds7

About 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid

2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (PubChem CID 139559977) has the molecular formula C25H19F4NO4 and a molecular weight of 473.42 g/mol. Its IUPAC name is 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
PubChem CID139559977
Molecular FormulaC25H19F4NO4
Molecular Weight473.42 g/mol
Exact Mass473.13
IUPAC Name2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3c(C(F)(F)F)coc23)c1F
InChIInChI=1S/C25H19F4NO4/c26-23-16(11-30)5-3-6-17(23)18-8-14(9-19-20(25(27,28)29)13-34-24(18)19)12-33-21-7-2-1-4-15(21)10-22(31)32/h1-9,13H,10-12,30H2,(H,31,32)
InChIKeyLUMDGPITHLMRJE-UHFFFAOYSA-N
XLogP5.92
TPSA85.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.42
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (CID 139559977) is 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3c(C(F)(F)F)coc23)c1F.
What is the InChIKey of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The InChIKey is LUMDGPITHLMRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4NO4/c26-23-16(11-30)5-3-6-17(23)18-8-14(9-19-20(25(27,28)29)13-34-24(18)19)12-33-21-7-2-1-4-15(21)10-22(31)32/h1-9,13H,10-12,30H2,(H,31,32).
What are the key properties of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 473.42 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139559977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).