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

C13H15BrF3NO2 — CID 79266032

IUPAC2-[1-(4-bromophenyl)propyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCC(c1ccc(Br)cc1)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C13H15BrF3NO2/c1-2-11(9-3-5-10(14)6-4-9)18(7-12(19)20)8-13(15,16)17/h3-6,11H,2,7-8H2,1H3,(H,19,20)
InChIKeyRNVSOWMKPQGALL-UHFFFAOYSA-N
MW354.17 g/mol
LogP3.85
Rot. Bonds6

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

2-[1-(4-bromophenyl)propyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79266032) has the molecular formula C13H15BrF3NO2 and a molecular weight of 354.17 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)propyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)propyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79266032
Molecular FormulaC13H15BrF3NO2
Molecular Weight354.17 g/mol
Exact Mass353.02
IUPAC Name2-[1-(4-bromophenyl)propyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCC(c1ccc(Br)cc1)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C13H15BrF3NO2/c1-2-11(9-3-5-10(14)6-4-9)18(7-12(19)20)8-13(15,16)17/h3-6,11H,2,7-8H2,1H3,(H,19,20)
InChIKeyRNVSOWMKPQGALL-UHFFFAOYSA-N
XLogP3.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 53.85
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)propyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[1-(4-bromophenyl)propyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79266032) is 2-[1-(4-bromophenyl)propyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[1-(4-bromophenyl)propyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[1-(4-bromophenyl)propyl-(2,2,2-trifluoroethyl)amino]acetic acid is CCC(c1ccc(Br)cc1)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[1-(4-bromophenyl)propyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is RNVSOWMKPQGALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO2/c1-2-11(9-3-5-10(14)6-4-9)18(7-12(19)20)8-13(15,16)17/h3-6,11H,2,7-8H2,1H3,(H,19,20).
What are the key properties of 2-[1-(4-bromophenyl)propyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[1-(4-bromophenyl)propyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 354.17 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)propyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79266032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).