2-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-3,3,3-trifluoropropanoic acid

C10H11BrF3NO2S — CID 106037252

IUPAC2-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(CNCCc1ccc(Br)s1)C(F)(F)F
InChIInChI=1S/C10H11BrF3NO2S/c11-8-2-1-6(18-8)3-4-15-5-7(9(16)17)10(12,13)14/h1-2,7,15H,3-5H2,(H,16,17)
InChIKeyOAHGRYXTNLSFGC-UHFFFAOYSA-N
MW346.17 g/mol
LogP2.91
Rot. Bonds6

About 2-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-3,3,3-trifluoropropanoic acid

2-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 106037252) has the molecular formula C10H11BrF3NO2S and a molecular weight of 346.17 g/mol. Its IUPAC name is 2-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-3,3,3-trifluoropropanoic acid
PubChem CID106037252
Molecular FormulaC10H11BrF3NO2S
Molecular Weight346.17 g/mol
Exact Mass344.96
IUPAC Name2-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(CNCCc1ccc(Br)s1)C(F)(F)F
InChIInChI=1S/C10H11BrF3NO2S/c11-8-2-1-6(18-8)3-4-15-5-7(9(16)17)10(12,13)14/h1-2,7,15H,3-5H2,(H,16,17)
InChIKeyOAHGRYXTNLSFGC-UHFFFAOYSA-N
XLogP2.91
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.17
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-3,3,3-trifluoropropanoic acid (CID 106037252) is 2-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-3,3,3-trifluoropropanoic acid is O=C(O)C(CNCCc1ccc(Br)s1)C(F)(F)F.
What is the InChIKey of 2-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is OAHGRYXTNLSFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF3NO2S/c11-8-2-1-6(18-8)3-4-15-5-7(9(16)17)10(12,13)14/h1-2,7,15H,3-5H2,(H,16,17).
What are the key properties of 2-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-3,3,3-trifluoropropanoic acid?
2-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 346.17 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 106037252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).