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

C13H16F3NO2 — CID 79266261

IUPAC2-[1-(4-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1ccc(C(C)N(CC(=O)O)CC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO2/c1-9-3-5-11(6-4-9)10(2)17(7-12(18)19)8-13(14,15)16/h3-6,10H,7-8H2,1-2H3,(H,18,19)
InChIKeyBYKHXBCHIJNOFT-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.00
Rot. Bonds5

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

2-[1-(4-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79266261) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79266261
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name2-[1-(4-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1ccc(C(C)N(CC(=O)O)CC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO2/c1-9-3-5-11(6-4-9)10(2)17(7-12(18)19)8-13(14,15)16/h3-6,10H,7-8H2,1-2H3,(H,18,19)
InChIKeyBYKHXBCHIJNOFT-UHFFFAOYSA-N
XLogP3.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[4-(dimethylamino)phenyl]ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263704
2-[1-(4-ethoxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263710
2-[1-(2,4-dimethylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266650
2-[1-(2-hydroxy-5-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266725
2-[1-thiophen-3-ylethyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265960
2-[carboxymethyl-[1-(4-propan-2-ylphenyl)ethyl]amino]acetic acid
CID 65065744
2-[1-(2,5-dihydroxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266512
2-[1-(4-hydroxyphenyl)propan-2-yl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 115496221
2-[carboxymethyl-[1-(4-ethylphenyl)ethyl]amino]acetic acid
CID 65065586
2-[1-(2-nitrophenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263707
2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266804
2-[1-(2-hydroxy-5-methoxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79264175

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[1-(4-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79266261) is 2-[1-(4-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[1-(4-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[1-(4-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid is Cc1ccc(C(C)N(CC(=O)O)CC(F)(F)F)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is BYKHXBCHIJNOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-9-3-5-11(6-4-9)10(2)17(7-12(18)19)8-13(14,15)16/h3-6,10H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[1-(4-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[1-(4-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 275.27 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79266261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).