2-[1-(4-bromophenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid

C12H13BrF3NO2 — CID 79266049

IUPAC2-[1-(4-bromophenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(c1ccc(Br)cc1)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H13BrF3NO2/c1-8(9-2-4-10(13)5-3-9)17(6-11(18)19)7-12(14,15)16/h2-5,8H,6-7H2,1H3,(H,18,19)
InChIKeyKSGGSQMPYQDZGO-UHFFFAOYSA-N
MW340.14 g/mol
LogP3.46
Rot. Bonds5

About 2-[1-(4-bromophenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[1-(4-bromophenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79266049) has the molecular formula C12H13BrF3NO2 and a molecular weight of 340.14 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79266049
Molecular FormulaC12H13BrF3NO2
Molecular Weight340.14 g/mol
Exact Mass339.01
IUPAC Name2-[1-(4-bromophenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(c1ccc(Br)cc1)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H13BrF3NO2/c1-8(9-2-4-10(13)5-3-9)17(6-11(18)19)7-12(14,15)16/h2-5,8H,6-7H2,1H3,(H,18,19)
InChIKeyKSGGSQMPYQDZGO-UHFFFAOYSA-N
XLogP3.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[1-(4-bromophenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79266049) is 2-[1-(4-bromophenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[1-(4-bromophenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[1-(4-bromophenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid is CC(c1ccc(Br)cc1)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[1-(4-bromophenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is KSGGSQMPYQDZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2/c1-8(9-2-4-10(13)5-3-9)17(6-11(18)19)7-12(14,15)16/h2-5,8H,6-7H2,1H3,(H,18,19).
What are the key properties of 2-[1-(4-bromophenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[1-(4-bromophenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 340.14 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79266049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).