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

C25H19F4NO4 — CID 139561460

IUPAC2-[2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid
SMILESNCc1cccc(-c2cc(COc3ccc(F)cc3CC(=O)O)cc3c(C(F)(F)F)coc23)c1
InChIInChI=1S/C25H19F4NO4/c26-18-4-5-22(17(9-18)10-23(31)32)33-12-15-7-19(16-3-1-2-14(6-16)11-30)24-20(8-15)21(13-34-24)25(27,28)29/h1-9,13H,10-12,30H2,(H,31,32)
InChIKeyJFFUDSBUQRECKE-UHFFFAOYSA-N
MW473.42 g/mol
LogP5.92
Rot. Bonds7

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

2-[2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid (PubChem CID 139561460) has the molecular formula C25H19F4NO4 and a molecular weight of 473.42 g/mol. Its IUPAC name is 2-[2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid
PubChem CID139561460
Molecular FormulaC25H19F4NO4
Molecular Weight473.42 g/mol
Exact Mass473.13
IUPAC Name2-[2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid
SMILESNCc1cccc(-c2cc(COc3ccc(F)cc3CC(=O)O)cc3c(C(F)(F)F)coc23)c1
InChIInChI=1S/C25H19F4NO4/c26-18-4-5-22(17(9-18)10-23(31)32)33-12-15-7-19(16-3-1-2-14(6-16)11-30)24-20(8-15)21(13-34-24)25(27,28)29/h1-9,13H,10-12,30H2,(H,31,32)
InChIKeyJFFUDSBUQRECKE-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

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

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Related Compounds

2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid
CID 139559971
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-bromophenyl]acetate
CID 165112707
ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560017
2-[2-[[7-[3-(aminomethyl)phenyl]-2-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560016
2-[2-[[7-[3-(aminomethyl)phenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560903
methyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate
CID 153350817
2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid
CID 139560861
2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid
CID 139560417
2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-5-cyclopropylphenyl]acetic acid
CID 139560613
2-[2-[[2-(2-aminoethyl)-7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560638
2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethane
CID 153350494
ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139561139

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid (CID 139561460) is 2-[2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid is NCc1cccc(-c2cc(COc3ccc(F)cc3CC(=O)O)cc3c(C(F)(F)F)coc23)c1.
What is the InChIKey of 2-[2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid?
The InChIKey is JFFUDSBUQRECKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4NO4/c26-18-4-5-22(17(9-18)10-23(31)32)33-12-15-7-19(16-3-1-2-14(6-16)11-30)24-20(8-15)21(13-34-24)25(27,28)29/h1-9,13H,10-12,30H2,(H,31,32).
What are the key properties of 2-[2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid?
2-[2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]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)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid is sourced from PubChem (CID 139561460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).