2-[1-benzofuran-7-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid

C13H12F3NO3 — CID 166268250

IUPAC2-[1-benzofuran-7-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(Cc1cccc2ccoc12)CC(F)(F)F
InChIInChI=1S/C13H12F3NO3/c14-13(15,16)8-17(7-11(18)19)6-10-3-1-2-9-4-5-20-12(9)10/h1-5H,6-8H2,(H,18,19)
InChIKeyKDZRCINYAUBBKK-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.88
Rot. Bonds5

About 2-[1-benzofuran-7-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid

2-[1-benzofuran-7-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 166268250) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is 2-[1-benzofuran-7-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1-benzofuran-7-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID166268250
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Name2-[1-benzofuran-7-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(Cc1cccc2ccoc12)CC(F)(F)F
InChIInChI=1S/C13H12F3NO3/c14-13(15,16)8-17(7-11(18)19)6-10-3-1-2-9-4-5-20-12(9)10/h1-5H,6-8H2,(H,18,19)
InChIKeyKDZRCINYAUBBKK-UHFFFAOYSA-N
XLogP2.88
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1H-indol-4-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 167857165
2-[furan-3-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266796
2-[[4-(hydroxymethyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 113365882
2-[(4-hydroxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266500
3-(1-benzofuran-7-yl)-2-hydroxypropanoic acid
CID 141399368
(E)-N-(1-benzofuran-7-ylmethyl)-N-ethyl-3-phenylprop-2-en-1-amine
CID 127048636
2-[[3-[[bis(carboxymethyl)amino]methyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]acetic acid
CID 5242005
2-[(1,3-dimethylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 83095175
2-[(3-ethyl-1-methylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 112671444
2-[carboxymethyl-[(2,3-dihydroxyphenyl)methyl]amino]acetic acid
CID 11449211
2-[(3-propan-2-yloxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79264180
2-[[1-(1-benzofuran-7-ylmethyl)piperidin-4-yl]-ethylamino]acetic acid
CID 122043096

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzofuran-7-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[1-benzofuran-7-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 166268250) is 2-[1-benzofuran-7-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[1-benzofuran-7-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[1-benzofuran-7-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(Cc1cccc2ccoc12)CC(F)(F)F.
What is the InChIKey of 2-[1-benzofuran-7-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is KDZRCINYAUBBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c14-13(15,16)8-17(7-11(18)19)6-10-3-1-2-9-4-5-20-12(9)10/h1-5H,6-8H2,(H,18,19).
What are the key properties of 2-[1-benzofuran-7-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[1-benzofuran-7-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 287.24 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzofuran-7-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 166268250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).