2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid

C25H18F5NO4 — CID 139559971

IUPAC2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid
SMILESNCc1cccc(-c2cc(COc3cc(F)ccc3CC(=O)O)cc3c(C(F)(F)F)coc23)c1F
InChIInChI=1S/C25H18F5NO4/c26-16-5-4-14(8-22(32)33)21(9-16)34-11-13-6-18(17-3-1-2-15(10-31)23(17)27)24-19(7-13)20(12-35-24)25(28,29)30/h1-7,9,12H,8,10-11,31H2,(H,32,33)
InChIKeyIOUYEFCHNILHMD-UHFFFAOYSA-N
MW491.41 g/mol
LogP6.06
Rot. Bonds7

About 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid

2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid (PubChem CID 139559971) has the molecular formula C25H18F5NO4 and a molecular weight of 491.41 g/mol. Its IUPAC name is 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid
PubChem CID139559971
Molecular FormulaC25H18F5NO4
Molecular Weight491.41 g/mol
Exact Mass491.12
IUPAC Name2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid
SMILESNCc1cccc(-c2cc(COc3cc(F)ccc3CC(=O)O)cc3c(C(F)(F)F)coc23)c1F
InChIInChI=1S/C25H18F5NO4/c26-16-5-4-14(8-22(32)33)21(9-16)34-11-13-6-18(17-3-1-2-15(10-31)23(17)27)24-19(7-13)20(12-35-24)25(28,29)30/h1-7,9,12H,8,10-11,31H2,(H,32,33)
InChIKeyIOUYEFCHNILHMD-UHFFFAOYSA-N
XLogP6.06
TPSA85.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.41
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid with MolForge

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Related Compounds

2-[2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid
CID 139561460
ethyl 2-[2-[[7-[2-[(tert-butylsulfinylamino)methyl]-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate
CID 170059507
ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate
CID 139561185
2-[4-acetyl-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560826
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
CID 167619354
CID 167619354
ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139561247
lithium;2-[2-[[7-[3-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide
CID 159887744
ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139561139
2-[2-[[7-[3-[(2S)-2-amino-2-fluoroethyl]-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560751
2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid
CID 139560361

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid (CID 139559971) is 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid is NCc1cccc(-c2cc(COc3cc(F)ccc3CC(=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]-4-fluorophenyl]acetic acid?
The InChIKey is IOUYEFCHNILHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F5NO4/c26-16-5-4-14(8-22(32)33)21(9-16)34-11-13-6-18(17-3-1-2-15(10-31)23(17)27)24-19(7-13)20(12-35-24)25(28,29)30/h1-7,9,12H,8,10-11,31H2,(H,32,33).
What are the key properties of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid?
2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid has a molecular weight of 491.41 g/mol, XLogP of 6.06, 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]-4-fluorophenyl]acetic acid is sourced from PubChem (CID 139559971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).