2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid

C13H13F4NO3 — CID 79262235

IUPAC2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC1Cc2cc(F)ccc2O1)CC(F)(F)F
InChIInChI=1S/C13H13F4NO3/c14-9-1-2-11-8(3-9)4-10(21-11)5-18(6-12(19)20)7-13(15,16)17/h1-3,10H,4-7H2,(H,19,20)
InChIKeyQYJYKDWJIOTVAE-UHFFFAOYSA-N
MW307.24 g/mol
LogP2.08
Rot. Bonds5

About 2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79262235) has the molecular formula C13H13F4NO3 and a molecular weight of 307.24 g/mol. Its IUPAC name is 2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79262235
Molecular FormulaC13H13F4NO3
Molecular Weight307.24 g/mol
Exact Mass307.08
IUPAC Name2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC1Cc2cc(F)ccc2O1)CC(F)(F)F
InChIInChI=1S/C13H13F4NO3/c14-9-1-2-11-8(3-9)4-10(21-11)5-18(6-12(19)20)7-13(15,16)17/h1-3,10H,4-7H2,(H,19,20)
InChIKeyQYJYKDWJIOTVAE-UHFFFAOYSA-N
XLogP2.08
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79262235) is 2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC1Cc2cc(F)ccc2O1)CC(F)(F)F.
What is the InChIKey of 2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is QYJYKDWJIOTVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO3/c14-9-1-2-11-8(3-9)4-10(21-11)5-18(6-12(19)20)7-13(15,16)17/h1-3,10H,4-7H2,(H,19,20).
What are the key properties of 2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 307.24 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79262235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).