2-[2,3-dihydro-1-benzofuran-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid

C13H12F3NO4 — CID 79265048

IUPAC2-[2,3-dihydro-1-benzofuran-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)C1COc2ccccc21
InChIInChI=1S/C13H12F3NO4/c14-13(15,16)7-17(5-11(18)19)12(20)9-6-21-10-4-2-1-3-8(9)10/h1-4,9H,5-7H2,(H,18,19)
InChIKeyGEWIMLSDFXJTFA-UHFFFAOYSA-N
MW303.24 g/mol
LogP1.64
Rot. Bonds4

About 2-[2,3-dihydro-1-benzofuran-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid

2-[2,3-dihydro-1-benzofuran-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79265048) has the molecular formula C13H12F3NO4 and a molecular weight of 303.24 g/mol. Its IUPAC name is 2-[2,3-dihydro-1-benzofuran-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2,3-dihydro-1-benzofuran-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79265048
Molecular FormulaC13H12F3NO4
Molecular Weight303.24 g/mol
Exact Mass303.07
IUPAC Name2-[2,3-dihydro-1-benzofuran-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)C1COc2ccccc21
InChIInChI=1S/C13H12F3NO4/c14-13(15,16)7-17(5-11(18)19)12(20)9-6-21-10-4-2-1-3-8(9)10/h1-4,9H,5-7H2,(H,18,19)
InChIKeyGEWIMLSDFXJTFA-UHFFFAOYSA-N
XLogP1.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-amino-2-oxoethyl)-(2,3-dihydro-1-benzofuran-3-carbonyl)amino]acetic acid
CID 107434626
2-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid
CID 124677193
2-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 104524844
N-(2-aminoethyl)-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 107493571
N-(3-amino-2,2-dimethylpropyl)-N-propyl-2,3-dihydro-1-benzofuran-3-carboxamide
CID 79663424
2-[3,4-dihydro-2H-chromene-4-carbonyl(ethyl)amino]acetic acid
CID 63709185
bis(2,3-dihydro-1-benzofuran-3-yl)methanone
CID 174352835
2-[3,4-dihydro-2H-chromene-4-carbonyl(2-methylpropyl)amino]acetic acid
CID 63708820
3-[2,3-dihydro-1-benzofuran-3-carbonyl(oxan-4-yl)amino]propanoic acid
CID 122146328
2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79262217
methyl (3S)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 95340884
2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetic acid
CID 63651788

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1-benzofuran-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[2,3-dihydro-1-benzofuran-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 79265048) is 2-[2,3-dihydro-1-benzofuran-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[2,3-dihydro-1-benzofuran-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[2,3-dihydro-1-benzofuran-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C(=O)C1COc2ccccc21.
What is the InChIKey of 2-[2,3-dihydro-1-benzofuran-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is GEWIMLSDFXJTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO4/c14-13(15,16)7-17(5-11(18)19)12(20)9-6-21-10-4-2-1-3-8(9)10/h1-4,9H,5-7H2,(H,18,19).
What are the key properties of 2-[2,3-dihydro-1-benzofuran-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[2,3-dihydro-1-benzofuran-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 303.24 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1-benzofuran-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79265048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).