2-(5-bromofuran-2-yl)-2-(2,2,2-trifluoroethylamino)propanoic acid

C9H9BrF3NO3 — CID 104653439

IUPAC2-(5-bromofuran-2-yl)-2-(2,2,2-trifluoroethylamino)propanoic acid
SMILESCC(NCC(F)(F)F)(C(=O)O)c1ccc(Br)o1
InChIInChI=1S/C9H9BrF3NO3/c1-8(7(15)16,14-4-9(11,12)13)5-2-3-6(10)17-5/h2-3,14H,4H2,1H3,(H,15,16)
InChIKeyHKNSQFGHROTIDE-UHFFFAOYSA-N
MW316.07 g/mol
LogP2.49
Rot. Bonds4

About 2-(5-bromofuran-2-yl)-2-(2,2,2-trifluoroethylamino)propanoic acid

2-(5-bromofuran-2-yl)-2-(2,2,2-trifluoroethylamino)propanoic acid (PubChem CID 104653439) has the molecular formula C9H9BrF3NO3 and a molecular weight of 316.07 g/mol. Its IUPAC name is 2-(5-bromofuran-2-yl)-2-(2,2,2-trifluoroethylamino)propanoic acid.

Molecular Properties

Compound Name2-(5-bromofuran-2-yl)-2-(2,2,2-trifluoroethylamino)propanoic acid
PubChem CID104653439
Molecular FormulaC9H9BrF3NO3
Molecular Weight316.07 g/mol
Exact Mass314.97
IUPAC Name2-(5-bromofuran-2-yl)-2-(2,2,2-trifluoroethylamino)propanoic acid
SMILESCC(NCC(F)(F)F)(C(=O)O)c1ccc(Br)o1
InChIInChI=1S/C9H9BrF3NO3/c1-8(7(15)16,14-4-9(11,12)13)5-2-3-6(10)17-5/h2-3,14H,4H2,1H3,(H,15,16)
InChIKeyHKNSQFGHROTIDE-UHFFFAOYSA-N
XLogP2.49
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.07
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-Bromo-1-benzofuran-2-yl)-2-(2,2,2-trifluoroethylamino)propanoic acid
CID 60998581
N-ethyl-1,1,1-trifluoro-2-(5-methylfuran-2-yl)propan-2-amine
CID 66205369
1-(5-bromofuran-2-yl)-2,2,2-trifluoro-N-methylethanamine
CID 79016466
3,3,3-Trifluoro-2-methyl-2-[(5-methylfuran-2-yl)methylamino]propanoic acid
CID 79790549
2-[(5-Bromofuran-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79790758
1-(5-bromofuran-2-yl)-N-ethyl-2,2,3,3,3-pentafluoropropan-1-amine
CID 80216068
1-(5-bromofuran-2-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine
CID 80216790
1-(5-bromofuran-2-yl)-3,3,3-trifluoro-N-methylpropan-1-amine
CID 80216922
N-[1-(5-bromofuran-2-yl)-2,2,2-trifluoroethyl]propan-1-amine
CID 80216964
1-(5-bromofuran-2-yl)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine
CID 80216973
1-(5-bromofuran-2-yl)-3,3,3-trifluoro-N-propylpropan-1-amine
CID 80217112
1-(5-bromofuran-2-yl)-N-ethyl-2,2,3,3-tetrafluoropropan-1-amine
CID 80217237

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromofuran-2-yl)-2-(2,2,2-trifluoroethylamino)propanoic acid?
The IUPAC name of 2-(5-bromofuran-2-yl)-2-(2,2,2-trifluoroethylamino)propanoic acid (CID 104653439) is 2-(5-bromofuran-2-yl)-2-(2,2,2-trifluoroethylamino)propanoic acid.
What is the SMILES notation for 2-(5-bromofuran-2-yl)-2-(2,2,2-trifluoroethylamino)propanoic acid?
The canonical SMILES for 2-(5-bromofuran-2-yl)-2-(2,2,2-trifluoroethylamino)propanoic acid is CC(NCC(F)(F)F)(C(=O)O)c1ccc(Br)o1.
What is the InChIKey of 2-(5-bromofuran-2-yl)-2-(2,2,2-trifluoroethylamino)propanoic acid?
The InChIKey is HKNSQFGHROTIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NO3/c1-8(7(15)16,14-4-9(11,12)13)5-2-3-6(10)17-5/h2-3,14H,4H2,1H3,(H,15,16).
What are the key properties of 2-(5-bromofuran-2-yl)-2-(2,2,2-trifluoroethylamino)propanoic acid?
2-(5-bromofuran-2-yl)-2-(2,2,2-trifluoroethylamino)propanoic acid has a molecular weight of 316.07 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromofuran-2-yl)-2-(2,2,2-trifluoroethylamino)propanoic acid is sourced from PubChem (CID 104653439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).