2-[(4-bromo-5-methylthiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid

C10H11BrF3NO2S — CID 102845161

IUPAC2-[(4-bromo-5-methylthiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1sc(CN(CC(=O)O)CC(F)(F)F)cc1Br
InChIInChI=1S/C10H11BrF3NO2S/c1-6-8(11)2-7(18-6)3-15(4-9(16)17)5-10(12,13)14/h2H,3-5H2,1H3,(H,16,17)
InChIKeyCPPXUOREMWOYEV-UHFFFAOYSA-N
MW346.17 g/mol
LogP3.27
Rot. Bonds5

About 2-[(4-bromo-5-methylthiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(4-bromo-5-methylthiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 102845161) has the molecular formula C10H11BrF3NO2S and a molecular weight of 346.17 g/mol. Its IUPAC name is 2-[(4-bromo-5-methylthiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-5-methylthiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID102845161
Molecular FormulaC10H11BrF3NO2S
Molecular Weight346.17 g/mol
Exact Mass344.96
IUPAC Name2-[(4-bromo-5-methylthiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1sc(CN(CC(=O)O)CC(F)(F)F)cc1Br
InChIInChI=1S/C10H11BrF3NO2S/c1-6-8(11)2-7(18-6)3-15(4-9(16)17)5-10(12,13)14/h2H,3-5H2,1H3,(H,16,17)
InChIKeyCPPXUOREMWOYEV-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(4-bromo-5-methylthiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-5-methylthiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(4-bromo-5-methylthiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 102845161) is 2-[(4-bromo-5-methylthiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-5-methylthiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-bromo-5-methylthiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is Cc1sc(CN(CC(=O)O)CC(F)(F)F)cc1Br.
What is the InChIKey of 2-[(4-bromo-5-methylthiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is CPPXUOREMWOYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF3NO2S/c1-6-8(11)2-7(18-6)3-15(4-9(16)17)5-10(12,13)14/h2H,3-5H2,1H3,(H,16,17).
What are the key properties of 2-[(4-bromo-5-methylthiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(4-bromo-5-methylthiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 346.17 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-5-methylthiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 102845161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).