2-[1-(5-bromothiophen-2-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid

C10H11BrF3NO2S — CID 79265660

IUPAC2-[1-(5-bromothiophen-2-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(c1ccc(Br)s1)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C10H11BrF3NO2S/c1-6(7-2-3-8(11)18-7)15(4-9(16)17)5-10(12,13)14/h2-3,6H,4-5H2,1H3,(H,16,17)
InChIKeyPFIHZMWGIBWIPS-UHFFFAOYSA-N
MW346.17 g/mol
LogP3.52
Rot. Bonds5

About 2-[1-(5-bromothiophen-2-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[1-(5-bromothiophen-2-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79265660) has the molecular formula C10H11BrF3NO2S and a molecular weight of 346.17 g/mol. Its IUPAC name is 2-[1-(5-bromothiophen-2-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1-(5-bromothiophen-2-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79265660
Molecular FormulaC10H11BrF3NO2S
Molecular Weight346.17 g/mol
Exact Mass344.96
IUPAC Name2-[1-(5-bromothiophen-2-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(c1ccc(Br)s1)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C10H11BrF3NO2S/c1-6(7-2-3-8(11)18-7)15(4-9(16)17)5-10(12,13)14/h2-3,6H,4-5H2,1H3,(H,16,17)
InChIKeyPFIHZMWGIBWIPS-UHFFFAOYSA-N
XLogP3.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.17
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromothiophen-2-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[1-(5-bromothiophen-2-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79265660) is 2-[1-(5-bromothiophen-2-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[1-(5-bromothiophen-2-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[1-(5-bromothiophen-2-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid is CC(c1ccc(Br)s1)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[1-(5-bromothiophen-2-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is PFIHZMWGIBWIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF3NO2S/c1-6(7-2-3-8(11)18-7)15(4-9(16)17)5-10(12,13)14/h2-3,6H,4-5H2,1H3,(H,16,17).
What are the key properties of 2-[1-(5-bromothiophen-2-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[1-(5-bromothiophen-2-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 346.17 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromothiophen-2-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79265660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).