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

C9H9BrF3NO2S — CID 79258605

IUPAC2-[(5-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(Br)s1)CC(F)(F)F
InChIInChI=1S/C9H9BrF3NO2S/c10-7-2-1-6(17-7)3-14(4-8(15)16)5-9(11,12)13/h1-2H,3-5H2,(H,15,16)
InChIKeyWSDSJGJIVGGRFN-UHFFFAOYSA-N
MW332.14 g/mol
LogP2.96
Rot. Bonds5

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

2-[(5-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258605) has the molecular formula C9H9BrF3NO2S and a molecular weight of 332.14 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258605
Molecular FormulaC9H9BrF3NO2S
Molecular Weight332.14 g/mol
Exact Mass330.95
IUPAC Name2-[(5-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(Br)s1)CC(F)(F)F
InChIInChI=1S/C9H9BrF3NO2S/c10-7-2-1-6(17-7)3-14(4-8(15)16)5-9(11,12)13/h1-2H,3-5H2,(H,15,16)
InChIKeyWSDSJGJIVGGRFN-UHFFFAOYSA-N
XLogP2.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258605) is 2-[(5-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(Cc1ccc(Br)s1)CC(F)(F)F.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is WSDSJGJIVGGRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NO2S/c10-7-2-1-6(17-7)3-14(4-8(15)16)5-9(11,12)13/h1-2H,3-5H2,(H,15,16).
What are the key properties of 2-[(5-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(5-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 332.14 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).